methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

C29H29ClN8O3 — CID 66744470

About methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (PubChem CID 66744470) has the molecular formula C29H29ClN8O3 and a molecular weight of 573.06 g/mol. Its IUPAC name is methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
• PubChem CID: 66744470
• Molecular Formula: C29H29ClN8O3
• Molecular Weight: 573.06 g/mol
• Exact Mass: 572.21
• IUPAC Name: methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)CCCC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
• InChI: InChI=1S/C29H29ClN8O3/c1-41-29(40)33-22-11-12-23-19(16-22)7-5-3-2-4-6-8-24(28-31-17-25(23)35-28)34-27(39)14-9-20-15-21(30)10-13-26(20)38-18-32-36-37-38/h4,6,9-18,24H,2-3,5,7-8H2,1H3,(H,31,35)(H,33,40)(H,34,39)/b6-4+,14-9+/t24-/m0/s1
• InChIKey: BWEYVQFGUMVMTM-LDPVMEAMSA-N
• XLogP: 5.43
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.06
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

The IUPAC name of methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (CID 66744470) is methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)CCCC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

The InChIKey is BWEYVQFGUMVMTM-LDPVMEAMSA-N. The full InChI is InChI=1S/C29H29ClN8O3/c1-41-29(40)33-22-11-12-23-19(16-22)7-5-3-2-4-6-8-24(28-31-17-25(23)35-28)34-27(39)14-9-20-15-21(30)10-13-26(20)38-18-32-36-37-38/h4,6,9-18,24H,2-3,5,7-8H2,1H3,(H,31,35)(H,33,40)(H,34,39)/b6-4+,14-9+/t24-/m0/s1.

What are the key properties of methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate has a molecular weight of 573.06 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is sourced from PubChem (CID 66744470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).