1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone

C124H132N24O5 — CID 159183948

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone (PubChem CID 159183948) has the molecular formula C124H132N24O5 and a molecular weight of 2038.58 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone
• PubChem CID: 159183948
• Molecular Formula: C124H132N24O5
• Molecular Weight: 2038.58 g/mol
• Exact Mass: 2037.08
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone
• SMILES: CC(C)(C)c1cc(NC(=O)NC2CCc3c(c(-c4ccc5c(c4)C=NC5)nc4ccc5[nH]ncc5c34)C2)no1.CCN(CCNC)Cc1ccc(C(=O)Cc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)cc1.CN1CCN(CC(=O)Cc2ccc(/C(=N/c3ccc4[nH]ncc4c3)C3=CCCCC3)cn2)CC1.CN1CCN(Cc2ccc(C(=O)Cc3ccc(-c4nc5ccc6[nH]ncc6c5c5c4CCCC5)cn3)cc2)CC1
• InChI: InChI=1S/C34H37N5O.C33H34N6O.C30H29N7O2.C27H32N6O/c1-3-39(19-18-35-2)22-24-10-12-25(13-11-24)32(40)20-23-8-14-26(15-9-23)34-28-7-5-4-6-27(28)33-29-21-36-38-30(29)16-17-31(33)37-34;1-38-14-16-39(17-15-38)21-22-6-8-23(9-7-22)31(40)18-25-11-10-24(19-34-25)33-27-5-3-2-4-26(27)32-28-20-35-37-29(28)12-13-30(32)36-33;1-30(2,3)25-12-26(37-39-25)35-29(38)33-19-6-7-20-21(11-19)28(16-4-5-17-13-31-14-18(17)10-16)34-24-9-8-23-22(27(20)24)15-32-36-23;1-32-11-13-33(14-12-32)19-25(34)16-23-8-7-21(17-28-23)27(20-5-3-2-4-6-20)30-24-9-10-26-22(15-24)18-29-31-26/h8-17,21,35H,3-7,18-20,22H2,1-2H3,(H,36,38);6-13,19-20H,2-5,14-18,21H2,1H3,(H,35,37);4-5,8-10,12,14-15,19H,6-7,11,13H2,1-3H3,(H,32,36)(H2,33,35,37,38);5,7-10,15,17-18H,2-4,6,11-14,16,19H2,1H3,(H,29,31)/b;;;30-27+
• InChIKey: KNFZVYAMRFMGLD-PVVPYLSESA-N
• XLogP: 20.96
• TPSA: 350.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2038.58
LogP ≤ 5	20.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone (CID 159183948) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone is CC(C)(C)c1cc(NC(=O)NC2CCc3c(c(-c4ccc5c(c4)C=NC5)nc4ccc5[nH]ncc5c34)C2)no1.CCN(CCNC)Cc1ccc(C(=O)Cc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)cc1.CN1CCN(CC(=O)Cc2ccc(/C(=N/c3ccc4[nH]ncc4c3)C3=CCCCC3)cn2)CC1.CN1CCN(Cc2ccc(C(=O)Cc3ccc(-c4nc5ccc6[nH]ncc6c5c5c4CCCC5)cn3)cc2)CC1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone?

The InChIKey is KNFZVYAMRFMGLD-PVVPYLSESA-N. The full InChI is InChI=1S/C34H37N5O.C33H34N6O.C30H29N7O2.C27H32N6O/c1-3-39(19-18-35-2)22-24-10-12-25(13-11-24)32(40)20-23-8-14-26(15-9-23)34-28-7-5-4-6-27(28)33-29-21-36-38-30(29)16-17-31(33)37-34;1-38-14-16-39(17-15-38)21-22-6-8-23(9-7-22)31(40)18-25-11-10-24(19-34-25)33-27-5-3-2-4-26(27)32-28-20-35-37-29(28)12-13-30(32)36-33;1-30(2,3)25-12-26(37-39-25)35-29(38)33-19-6-7-20-21(11-19)28(16-4-5-17-13-31-14-18(17)10-16)34-24-9-8-23-22(27(20)24)15-32-36-23;1-32-11-13-33(14-12-32)19-25(34)16-23-8-7-21(17-28-23)27(20-5-3-2-4-6-20)30-24-9-10-26-22(15-24)18-29-31-26/h8-17,21,35H,3-7,18-20,22H2,1-2H3,(H,36,38);6-13,19-20H,2-5,14-18,21H2,1H3,(H,35,37);4-5,8-10,12,14-15,19H,6-7,11,13H2,1-3H3,(H,32,36)(H2,33,35,37,38);5,7-10,15,17-18H,2-4,6,11-14,16,19H2,1H3,(H,29,31)/b;;;30-27+.

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone has a molecular weight of 2038.58 g/mol, XLogP of 20.96, 26 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[7-(1H-isoindol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]urea;1-[5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propan-2-one;1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 159183948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).