3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile

C33H30N4O2 — CID 178039437

About 3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile

3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile (PubChem CID 178039437) has the molecular formula C33H30N4O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile
• PubChem CID: 178039437
• Molecular Formula: C33H30N4O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.24
• IUPAC Name: 3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile
• SMILES: Cc1cc(-c2ccc3nc4n(c3c2)C2CC4N(C)C(=O)c3cccc(C4CC4)c32)ccc1C1(O)CC(C#N)C1
• InChI: InChI=1S/C33H30N4O2/c1-18-12-21(8-10-25(18)33(39)15-19(16-33)17-34)22-9-11-26-27(13-22)37-28-14-29(31(37)35-26)36(2)32(38)24-5-3-4-23(30(24)28)20-6-7-20/h3-5,8-13,19-20,28-29,39H,6-7,14-16H2,1-2H3
• InChIKey: DLUVCCBLXIRTTM-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile?

The IUPAC name of 3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile (CID 178039437) is 3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile?

The canonical SMILES for 3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile is Cc1cc(-c2ccc3nc4n(c3c2)C2CC4N(C)C(=O)c3cccc(C4CC4)c32)ccc1C1(O)CC(C#N)C1.

What is the InChIKey of 3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile?

The InChIKey is DLUVCCBLXIRTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O2/c1-18-12-21(8-10-25(18)33(39)15-19(16-33)17-34)22-9-11-26-27(13-22)37-28-14-29(31(37)35-26)36(2)32(38)24-5-3-4-23(30(24)28)20-6-7-20/h3-5,8-13,19-20,28-29,39H,6-7,14-16H2,1-2H3.

What are the key properties of 3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile?

3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile has a molecular weight of 514.63 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile is sourced from PubChem (CID 178039437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).