3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine

C41H40N2O2P2 — CID 16663592

IUPAC3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine
SMILESO=P(c1ccccc1)(c1ccccc1)N(CCCN1[C@H](c2ccccc2)[C@H]2C=CC=C[C@H]2[P@]1(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C41H40N2O2P2/c44-46(36-23-10-3-11-24-36,37-25-12-4-13-26-37)42(33-34-19-6-1-7-20-34)31-18-32-43-41(35-21-8-2-9-22-35)39-29-16-17-30-40(39)47(43,45)38-27-14-5-15-28-38/h1-17,19-30,39-41H,18,31-33H2/t39-,40+,41+,47+/m0/s1
InChIKeyWEWRVDSMZWRSQH-JYSFFKGDSA-N
MW654.73 g/mol
LogP8.58
Rot. Bonds11

About 3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine

3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine (PubChem CID 16663592) has the molecular formula C41H40N2O2P2 and a molecular weight of 654.73 g/mol. Its IUPAC name is 3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine.

Molecular Properties

Compound Name3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine
PubChem CID16663592
Molecular FormulaC41H40N2O2P2
Molecular Weight654.73 g/mol
Exact Mass654.26
IUPAC Name3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine
SMILESO=P(c1ccccc1)(c1ccccc1)N(CCCN1[C@H](c2ccccc2)[C@H]2C=CC=C[C@H]2[P@]1(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C41H40N2O2P2/c44-46(36-23-10-3-11-24-36,37-25-12-4-13-26-37)42(33-34-19-6-1-7-20-34)31-18-32-43-41(35-21-8-2-9-22-35)39-29-16-17-30-40(39)47(43,45)38-27-14-5-15-28-38/h1-17,19-30,39-41H,18,31-33H2/t39-,40+,41+,47+/m0/s1
InChIKeyWEWRVDSMZWRSQH-JYSFFKGDSA-N
XLogP8.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine
CID 57373622
(1R,3R)-2-benzyl-1,3-diphenyl-3H-2,1λ5-benzazaphosphole 1-oxide
CID 23420649
N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine
CID 11180693
N-diphenylphosphoryl-N-[[(2S)-1-diphenylphosphorylpyrrolidin-2-yl]methyl]-2-phenylethanamine
CID 71466942
(S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol
CID 11038440
[[diphenylphosphoryl(iodo)amino]-phenylphosphoryl]benzene
CID 149077573
(1S,3R,3aS,6S)-2,6-dimethyl-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphole 1-oxide
CID 102017280
N-benzyl-3-(2,5-dimethylpyrrol-1-yl)-N-methylpropan-1-amine
CID 43510639
N,N-dibenzyl-cyanophosphonamidic acid
CID 70187958
N,N'-bis(diphenylphosphoryl)-N,N'-di(propan-2-yl)ethane-1,2-diamine
CID 24891588
[benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene
CID 153280955
(2S,3S)-1-butyl-2,3-diphenylaziridine
CID 102330733

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine?
The IUPAC name of 3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine (CID 16663592) is 3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine.
What is the SMILES notation for 3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine?
The canonical SMILES for 3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine is O=P(c1ccccc1)(c1ccccc1)N(CCCN1[C@H](c2ccccc2)[C@H]2C=CC=C[C@H]2[P@]1(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine?
The InChIKey is WEWRVDSMZWRSQH-JYSFFKGDSA-N. The full InChI is InChI=1S/C41H40N2O2P2/c44-46(36-23-10-3-11-24-36,37-25-12-4-13-26-37)42(33-34-19-6-1-7-20-34)31-18-32-43-41(35-21-8-2-9-22-35)39-29-16-17-30-40(39)47(43,45)38-27-14-5-15-28-38/h1-17,19-30,39-41H,18,31-33H2/t39-,40+,41+,47+/m0/s1.
What are the key properties of 3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine?
3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine has a molecular weight of 654.73 g/mol, XLogP of 8.58, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-N-benzyl-N-diphenylphosphorylpropan-1-amine is sourced from PubChem (CID 16663592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).