(1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C29H34N2O3 — CID 10027192

IUPAC(1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCOc1cccc2c1[C@H]1CCN(CCCCN3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C4C=CC43)C[C@@H]1C2
InChIInChI=1S/C29H34N2O3/c1-34-24-6-4-5-17-15-18-16-30(14-11-19(18)25(17)24)12-2-3-13-31-28(32)26-22-9-10-23(27(26)29(31)33)21-8-7-20(21)22/h4-10,18-23,26-27H,2-3,11-16H2,1H3/t18-,19-,20?,21?,22-,23+,26?,27?/m0/s1
InChIKeyJFLJSOJGVKQKJH-ITXQOMLZSA-N
MW458.60 g/mol
LogP3.66
Rot. Bonds6

About (1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

(1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 10027192) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID10027192
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCOc1cccc2c1[C@H]1CCN(CCCCN3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C4C=CC43)C[C@@H]1C2
InChIInChI=1S/C29H34N2O3/c1-34-24-6-4-5-17-15-18-16-30(14-11-19(18)25(17)24)12-2-3-13-31-28(32)26-22-9-10-23(27(26)29(31)33)21-8-7-20(21)22/h4-10,18-23,26-27H,2-3,11-16H2,1H3/t18-,19-,20?,21?,22-,23+,26?,27?/m0/s1
InChIKeyJFLJSOJGVKQKJH-ITXQOMLZSA-N
XLogP3.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione with MolForge

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Related Compounds

(4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine
CID 14975313
N-[2-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]ethyl]-4-fluorobenzamide;hydrochloride
CID 67754305
8-[5-(8-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)pentyl]-8-azaspiro[4.5]decane-7,9-dione
CID 15662368
8-methoxy-2-propyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole;hydrochloride
CID 67755038
8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
CID 18646950
2-(8-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)acetonitrile
CID 15662355
(4aR,9aR)-2-propyl-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-5-ol;hydrobromide
CID 67754649
2-[4-[(4aS)-10-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione
CID 11475631
(4aR,9aR)-5-methoxy-2-propyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyridine-1,3-dione
CID 10061844
2-[4-(8-hydroxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)butyl]isoindole-1,3-dione
CID 15662364
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of (1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 10027192) is (1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for (1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for (1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is COc1cccc2c1[C@H]1CCN(CCCCN3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C4C=CC43)C[C@@H]1C2.
What is the InChIKey of (1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is JFLJSOJGVKQKJH-ITXQOMLZSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-34-24-6-4-5-17-15-18-16-30(14-11-19(18)25(17)24)12-2-3-13-31-28(32)26-22-9-10-23(27(26)29(31)33)21-8-7-20(21)22/h4-10,18-23,26-27H,2-3,11-16H2,1H3/t18-,19-,20?,21?,22-,23+,26?,27?/m0/s1.
What are the key properties of (1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
(1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 458.60 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-[4-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 10027192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).