methyl N-[(12E,15S)-15-[[(E)-3-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

C29H30ClN5O5 — CID 155028953

About methyl N-[(12E,15S)-15-[[(E)-3-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[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-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (PubChem CID 155028953) has the molecular formula C29H30ClN5O5 and a molecular weight of 564.04 g/mol. Its IUPAC name is methyl N-[(12E,15S)-15-[[(E)-3-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[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-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
• PubChem CID: 155028953
• Molecular Formula: C29H30ClN5O5
• Molecular Weight: 564.04 g/mol
• Exact Mass: 563.19
• IUPAC Name: methyl N-[(12E,15S)-15-[[(E)-3-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/C1C=C(Cl)C=CC1C(C)=O)c1ncc-2[nH]1
• InChI: InChI=1S/C29H30ClN5O5/c1-17(36)21-11-9-19(30)14-18(21)8-13-27(38)33-23-6-4-3-5-7-26(37)34-24-15-20(32-29(39)40-2)10-12-22(24)25-16-31-28(23)35-25/h3-4,8-16,18,21,23H,5-7H2,1-2H3,(H,31,35)(H,32,39)(H,33,38)(H,34,37)/b4-3+,13-8+/t18?,21?,23-/m0/s1
• InChIKey: BMIHGOULFVUMMF-GGQLYFDNSA-N
• XLogP: 5.16
• TPSA: 142.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.04
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[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-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (CID 155028953) is methyl N-[(12E,15S)-15-[[(E)-3-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[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-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[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-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/C1C=C(Cl)C=CC1C(C)=O)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(12E,15S)-15-[[(E)-3-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

The InChIKey is BMIHGOULFVUMMF-GGQLYFDNSA-N. The full InChI is InChI=1S/C29H30ClN5O5/c1-17(36)21-11-9-19(30)14-18(21)8-13-27(38)33-23-6-4-3-5-7-26(37)34-24-15-20(32-29(39)40-2)10-12-22(24)25-16-31-28(23)35-25/h3-4,8-16,18,21,23H,5-7H2,1-2H3,(H,31,35)(H,32,39)(H,33,38)(H,34,37)/b4-3+,13-8+/t18?,21?,23-/m0/s1.

What are the key properties of methyl N-[(12E,15S)-15-[[(E)-3-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[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-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate has a molecular weight of 564.04 g/mol, XLogP of 5.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(12E,15S)-15-[[(E)-3-(6-acetyl-3-chlorocyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is sourced from PubChem (CID 155028953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).