(1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide

C28H27ClN4O6 — CID 99721385

IUPAC(1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide
SMILESCOc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5C(C(=O)N/N=C/c6ccc(Cl)cc6)=NO[C@@H]45)[C@@H]3C2=O)cc1OC
InChIInChI=1S/C28H27ClN4O6/c1-37-19-8-5-14(11-20(19)38-2)9-10-33-27(35)21-17-12-18(22(21)28(33)36)25-23(17)24(32-39-25)26(34)31-30-13-15-3-6-16(29)7-4-15/h3-8,11,13,17-18,21-23,25H,9-10,12H2,1-2H3,(H,31,34)/b30-13+/t17-,18-,21+,22+,23-,25+/m1/s1
InChIKeyCAPXRKXPGPCLOF-LRVPGEKUSA-N
MW551.00 g/mol
LogP2.67
Rot. Bonds8

About (1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide

(1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide (PubChem CID 99721385) has the molecular formula C28H27ClN4O6 and a molecular weight of 551.00 g/mol. Its IUPAC name is (1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide.

Molecular Properties

Compound Name(1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide
PubChem CID99721385
Molecular FormulaC28H27ClN4O6
Molecular Weight551.00 g/mol
Exact Mass550.16
IUPAC Name(1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide
SMILESCOc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5C(C(=O)N/N=C/c6ccc(Cl)cc6)=NO[C@@H]45)[C@@H]3C2=O)cc1OC
InChIInChI=1S/C28H27ClN4O6/c1-37-19-8-5-14(11-20(19)38-2)9-10-33-27(35)21-17-12-18(22(21)28(33)36)25-23(17)24(32-39-25)26(34)31-30-13-15-3-6-16(29)7-4-15/h3-8,11,13,17-18,21-23,25H,9-10,12H2,1-2H3,(H,31,34)/b30-13+/t17-,18-,21+,22+,23-,25+/m1/s1
InChIKeyCAPXRKXPGPCLOF-LRVPGEKUSA-N
XLogP2.67
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.00
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide with MolForge

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Related Compounds

10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide
CID 2767569
(1R,2R,6S,7R,8S,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylic acid
CID 18390684
(1S,2S,6R,7R,8S,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylic acid
CID 99720116
(1R,2R,6S,7R,8R,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
CID 18390681
5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4911762
(1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 154808158
(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 92531936
(3aS,4S,7R,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7273412
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylideneimidazolidine-4,5-dione
CID 177498630
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 1119989

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide?
The IUPAC name of (1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide (CID 99721385) is (1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide.
What is the SMILES notation for (1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide?
The canonical SMILES for (1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide is COc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5C(C(=O)N/N=C/c6ccc(Cl)cc6)=NO[C@@H]45)[C@@H]3C2=O)cc1OC.
What is the InChIKey of (1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide?
The InChIKey is CAPXRKXPGPCLOF-LRVPGEKUSA-N. The full InChI is InChI=1S/C28H27ClN4O6/c1-37-19-8-5-14(11-20(19)38-2)9-10-33-27(35)21-17-12-18(22(21)28(33)36)25-23(17)24(32-39-25)26(34)31-30-13-15-3-6-16(29)7-4-15/h3-8,11,13,17-18,21-23,25H,9-10,12H2,1-2H3,(H,31,34)/b30-13+/t17-,18-,21+,22+,23-,25+/m1/s1.
What are the key properties of (1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide?
(1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide has a molecular weight of 551.00 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide is sourced from PubChem (CID 99721385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).