methyl N-[(12E,15S)-15-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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

About methyl N-[(12E,15S)-15-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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 155028941) has the molecular formula C29H33ClN8O3 and a molecular weight of 577.09 g/mol. Its IUPAC name is methyl N-[(12E,15S)-15-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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	155028941
Molecular Formula	C29H33ClN8O3
Molecular Weight	577.09 g/mol
Exact Mass	576.24
IUPAC Name	methyl N-[(12E,15S)-15-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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)ccc1N(N)/C=N\N)c1ncc-2[nH]1
InChI	InChI=1S/C29H33ClN8O3/c1-41-29(40)35-22-11-12-23-19(16-22)7-5-3-2-4-6-8-24(28-33-17-25(23)37-28)36-27(39)14-9-20-15-21(30)10-13-26(20)38(32)18-34-31/h4,6,9-18,24H,2-3,5,7-8,31-32H2,1H3,(H,33,37)(H,35,40)(H,36,39)/b6-4+,14-9+,34-18-/t24-/m0/s1
InChIKey	BIWGGGJHEXGQJZ-XCGHAURISA-N
XLogP	5.03
TPSA	163.75 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-15-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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 155028941) is methyl N-[(12E,15S)-15-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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)ccc1N(N)/C=N\N)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(12E,15S)-15-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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 BIWGGGJHEXGQJZ-XCGHAURISA-N. The full InChI is InChI=1S/C29H33ClN8O3/c1-41-29(40)35-22-11-12-23-19(16-22)7-5-3-2-4-6-8-24(28-33-17-25(23)37-28)36-27(39)14-9-20-15-21(30)10-13-26(20)38(32)18-34-31/h4,6,9-18,24H,2-3,5,7-8,31-32H2,1H3,(H,33,37)(H,35,40)(H,36,39)/b6-4+,14-9+,34-18-/t24-/m0/s1.

What are the key properties of methyl N-[(12E,15S)-15-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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 577.09 g/mol, XLogP of 5.03, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(12E,15S)-15-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]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 155028941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).