methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

C28H30ClN7O4 — CID 140575574

IUPACmethyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C\C[C@H](NC(=O)C1CCc3c(ccnc3N)C1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C28H30ClN7O4/c1-40-28(39)32-17-8-10-19-21(14-17)33-22(37)6-4-2-3-5-20(26-35-23(19)24(29)36-26)34-27(38)16-7-9-18-15(13-16)11-12-31-25(18)30/h2-3,8,10-12,14,16,20H,4-7,9,13H2,1H3,(H2,30,31)(H,32,39)(H,33,37)(H,34,38)(H,35,36)/b3-2-/t16?,20-/m0/s1
InChIKeyPBRJISURSSTQMQ-GMDQSTIBSA-N
MW564.05 g/mol
LogP4.53
Rot. Bonds3

About methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (PubChem CID 140575574) has the molecular formula C28H30ClN7O4 and a molecular weight of 564.05 g/mol. Its IUPAC name is methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
PubChem CID140575574
Molecular FormulaC28H30ClN7O4
Molecular Weight564.05 g/mol
Exact Mass563.20
IUPAC Namemethyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C\C[C@H](NC(=O)C1CCc3c(ccnc3N)C1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C28H30ClN7O4/c1-40-28(39)32-17-8-10-19-21(14-17)33-22(37)6-4-2-3-5-20(26-35-23(19)24(29)36-26)34-27(38)16-7-9-18-15(13-16)11-12-31-25(18)30/h2-3,8,10-12,14,16,20H,4-7,9,13H2,1H3,(H2,30,31)(H,32,39)(H,33,37)(H,34,38)(H,35,36)/b3-2-/t16?,20-/m0/s1
InChIKeyPBRJISURSSTQMQ-GMDQSTIBSA-N
XLogP4.53
TPSA164.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.05
LogP ≤ 54.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (CID 140575574) is methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C\C[C@H](NC(=O)C1CCc3c(ccnc3N)C1)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The InChIKey is PBRJISURSSTQMQ-GMDQSTIBSA-N. The full InChI is InChI=1S/C28H30ClN7O4/c1-40-28(39)32-17-8-10-19-21(14-17)33-22(37)6-4-2-3-5-20(26-35-23(19)24(29)36-26)34-27(38)16-7-9-18-15(13-16)11-12-31-25(18)30/h2-3,8,10-12,14,16,20H,4-7,9,13H2,1H3,(H2,30,31)(H,32,39)(H,33,37)(H,34,38)(H,35,36)/b3-2-/t16?,20-/m0/s1.
What are the key properties of methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate has a molecular weight of 564.05 g/mol, XLogP of 4.53, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12Z,15S)-15-[(1-amino-5,6,7,8-tetrahydroisoquinoline-6-carbonyl)amino]-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is sourced from PubChem (CID 140575574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).