cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate

C30H33ClN6O3 — CID 143001727

About cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate

cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate (PubChem CID 143001727) has the molecular formula C30H33ClN6O3 and a molecular weight of 561.09 g/mol. Its IUPAC name is cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate
• PubChem CID: 143001727
• Molecular Formula: C30H33ClN6O3
• Molecular Weight: 561.09 g/mol
• Exact Mass: 560.23
• IUPAC Name: cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate
• SMILES: Cn1cncc1C(NC(=O)OCC1CC1)/C1=C/Cc2cccnc2C(N2CCN(C=O)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C30H33ClN6O3/c1-35-18-32-16-26(35)28(34-30(39)40-17-20-4-5-20)23-8-6-21-3-2-10-33-27(21)29(24-9-7-22(31)15-25(23)24)37-13-11-36(19-38)12-14-37/h2-3,7-10,15-16,18-20,28-29H,4-6,11-14,17H2,1H3,(H,34,39)/b23-8+
• InChIKey: QMUJNHWMTPQGGB-LIMNOBDPSA-N
• XLogP: 4.15
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.09
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate?

The IUPAC name of cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate (CID 143001727) is cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate.

What is the SMILES notation for cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate?

The canonical SMILES for cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate is Cn1cncc1C(NC(=O)OCC1CC1)/C1=C/Cc2cccnc2C(N2CCN(C=O)CC2)c2ccc(Cl)cc21.

What is the InChIKey of cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate?

The InChIKey is QMUJNHWMTPQGGB-LIMNOBDPSA-N. The full InChI is InChI=1S/C30H33ClN6O3/c1-35-18-32-16-26(35)28(34-30(39)40-17-20-4-5-20)23-8-6-21-3-2-10-33-27(21)29(24-9-7-22(31)15-25(23)24)37-13-11-36(19-38)12-14-37/h2-3,7-10,15-16,18-20,28-29H,4-6,11-14,17H2,1H3,(H,34,39)/b23-8+.

What are the key properties of cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate?

cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate has a molecular weight of 561.09 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl N-[[(10E)-14-chloro-2-(4-formylpiperazin-1-yl)-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaen-11-yl]-(3-methylimidazol-4-yl)methyl]carbamate is sourced from PubChem (CID 143001727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).