(1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C31H35ClN6O2 — CID 146177988

About (1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 146177988) has the molecular formula C31H35ClN6O2 and a molecular weight of 559.11 g/mol. Its IUPAC name is (1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 146177988
• Molecular Formula: C31H35ClN6O2
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.25
• IUPAC Name: (1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(Oc5ccnc6[nH]ccc56)cc4[C@@H]3C)cc2Cl)CC1
• InChI: InChI=1S/C31H35ClN6O2/c1-3-36-14-16-37(17-15-36)20-23-4-6-24(18-28(23)32)35-31(39)38-13-10-22-5-7-25(19-27(22)21(38)2)40-29-9-12-34-30-26(29)8-11-33-30/h4-9,11-12,18-19,21H,3,10,13-17,20H2,1-2H3,(H,33,34)(H,35,39)/t21-/m0/s1
• InChIKey: HPBVMPBFUKYRFG-NRFANRHFSA-N
• XLogP: 6.30
• TPSA: 76.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of (1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 146177988) is (1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for (1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for (1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(Oc5ccnc6[nH]ccc56)cc4[C@@H]3C)cc2Cl)CC1.

What is the InChIKey of (1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is HPBVMPBFUKYRFG-NRFANRHFSA-N. The full InChI is InChI=1S/C31H35ClN6O2/c1-3-36-14-16-37(17-15-36)20-23-4-6-24(18-28(23)32)35-31(39)38-13-10-22-5-7-25(19-27(22)21(38)2)40-29-9-12-34-30-26(29)8-11-33-30/h4-9,11-12,18-19,21H,3,10,13-17,20H2,1-2H3,(H,33,34)(H,35,39)/t21-/m0/s1.

What are the key properties of (1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

(1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 559.11 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 146177988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).