N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide

C33H23ClN4O6 — CID 126049386

About N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide

N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide (PubChem CID 126049386) has the molecular formula C33H23ClN4O6 and a molecular weight of 607.02 g/mol. Its IUPAC name is N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide
• PubChem CID: 126049386
• Molecular Formula: C33H23ClN4O6
• Molecular Weight: 607.02 g/mol
• Exact Mass: 606.13
• IUPAC Name: N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N/N=C\C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccc(Cl)cc4[N+](=O)[O-])C(=O)[C@H]23)c1
• InChI: InChI=1S/C33H23ClN4O6/c1-44-20-8-6-7-18(15-20)30(39)36-35-17-33-23-11-4-2-9-21(23)27(22-10-3-5-12-24(22)33)28-29(33)32(41)37(31(28)40)25-14-13-19(34)16-26(25)38(42)43/h2-17,27-29H,1H3,(H,36,39)/b35-17-/t27?,28-,29-,33?/m0/s1
• InChIKey: LXAGOJIVXUUDSP-XJMVVKOSSA-N
• XLogP: 5.22
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.02
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide?

The IUPAC name of N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide (CID 126049386) is N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide.

What is the SMILES notation for N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide?

The canonical SMILES for N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide is COc1cccc(C(=O)N/N=C\C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccc(Cl)cc4[N+](=O)[O-])C(=O)[C@H]23)c1.

What is the InChIKey of N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide?

The InChIKey is LXAGOJIVXUUDSP-XJMVVKOSSA-N. The full InChI is InChI=1S/C33H23ClN4O6/c1-44-20-8-6-7-18(15-20)30(39)36-35-17-33-23-11-4-2-9-21(23)27(22-10-3-5-12-24(22)33)28-29(33)32(41)37(31(28)40)25-14-13-19(34)16-26(25)38(42)43/h2-17,27-29H,1H3,(H,36,39)/b35-17-/t27?,28-,29-,33?/m0/s1.

What are the key properties of N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide?

N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide has a molecular weight of 607.02 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15R,19S)-17-(4-chloro-2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide is sourced from PubChem (CID 126049386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).