N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide

C31H36N2O2 — CID 54493650

IUPACN-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide
SMILESCOc1cccc2c1CC[C@H]1[C@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H36N2O2/c1-35-30-13-7-11-26-27-12-8-22-33(29(27)19-18-28(26)30)21-6-5-20-32-31(34)25-16-14-24(15-17-25)23-9-3-2-4-10-23/h2-4,7,9-11,13-17,27,29H,5-6,8,12,18-22H2,1H3,(H,32,34)/t27-,29-/m0/s1
InChIKeyXXNSAFMKWRWIBC-YTMVLYRLSA-N
MW468.64 g/mol
LogP6.07
Rot. Bonds8

About N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide

N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide (PubChem CID 54493650) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide
PubChem CID54493650
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC NameN-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide
SMILESCOc1cccc2c1CC[C@H]1[C@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H36N2O2/c1-35-30-13-7-11-26-27-12-8-22-33(29(27)19-18-28(26)30)21-6-5-20-32-31(34)25-16-14-24(15-17-25)23-9-3-2-4-10-23/h2-4,7,9-11,13-17,27,29H,5-6,8,12,18-22H2,1H3,(H,32,34)/t27-,29-/m0/s1
InChIKeyXXNSAFMKWRWIBC-YTMVLYRLSA-N
XLogP6.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide (CID 54493650) is N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide is COc1cccc2c1CC[C@H]1[C@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide?
The InChIKey is XXNSAFMKWRWIBC-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-35-30-13-7-11-26-27-12-8-22-33(29(27)19-18-28(26)30)21-6-5-20-32-31(34)25-16-14-24(15-17-25)23-9-3-2-4-10-23/h2-4,7,9-11,13-17,27,29H,5-6,8,12,18-22H2,1H3,(H,32,34)/t27-,29-/m0/s1.
What are the key properties of N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide?
N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide has a molecular weight of 468.64 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide is sourced from PubChem (CID 54493650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).