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

C30H34N2O — CID 54162462

IUPACN-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide
SMILESO=C(NCCCCN1CCC[C@H]2c3ccccc3CC[C@H]21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H34N2O/c33-30(26-16-14-24(15-17-26)23-9-2-1-3-10-23)31-20-6-7-21-32-22-8-13-28-27-12-5-4-11-25(27)18-19-29(28)32/h1-5,9-12,14-17,28-29H,6-8,13,18-22H2,(H,31,33)/t28-,29+/m0/s1
InChIKeyOPJTVMKUVYOWNC-URLMMPGGSA-N
MW438.62 g/mol
LogP6.06
Rot. Bonds7

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

N-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide (PubChem CID 54162462) has the molecular formula C30H34N2O and a molecular weight of 438.62 g/mol. Its IUPAC name is N-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide
PubChem CID54162462
Molecular FormulaC30H34N2O
Molecular Weight438.62 g/mol
Exact Mass438.27
IUPAC NameN-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide
SMILESO=C(NCCCCN1CCC[C@H]2c3ccccc3CC[C@H]21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H34N2O/c33-30(26-16-14-24(15-17-26)23-9-2-1-3-10-23)31-20-6-7-21-32-22-8-13-28-27-12-5-4-11-25(27)18-19-29(28)32/h1-5,9-12,14-17,28-29H,6-8,13,18-22H2,(H,31,33)/t28-,29+/m0/s1
InChIKeyOPJTVMKUVYOWNC-URLMMPGGSA-N
XLogP6.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide (CID 54162462) is N-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide is O=C(NCCCCN1CCC[C@H]2c3ccccc3CC[C@H]21)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide?
The InChIKey is OPJTVMKUVYOWNC-URLMMPGGSA-N. The full InChI is InChI=1S/C30H34N2O/c33-30(26-16-14-24(15-17-26)23-9-2-1-3-10-23)31-20-6-7-21-32-22-8-13-28-27-12-5-4-11-25(27)18-19-29(28)32/h1-5,9-12,14-17,28-29H,6-8,13,18-22H2,(H,31,33)/t28-,29+/m0/s1.
What are the key properties of N-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide?
N-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide has a molecular weight of 438.62 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]butyl]-4-phenylbenzamide is sourced from PubChem (CID 54162462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).