1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide

C23H34N6OP2 — CID 90753789

IUPAC1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESO=C(NC1CCN(c2ccc(-c3cnc(C4CCCN4P)[nH]3)cc2)CC1)C1CCCN1P
InChIInChI=1S/C23H34N6OP2/c30-23(21-4-2-12-29(21)32)25-17-9-13-27(14-10-17)18-7-5-16(6-8-18)19-15-24-22(26-19)20-3-1-11-28(20)31/h5-8,15,17,20-21H,1-4,9-14,31-32H2,(H,24,26)(H,25,30)
InChIKeyVPCJKKIOXNKCMQ-UHFFFAOYSA-N
MW472.51 g/mol
LogP3.34
Rot. Bonds5

About 1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide

1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 90753789) has the molecular formula C23H34N6OP2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID90753789
Molecular FormulaC23H34N6OP2
Molecular Weight472.51 g/mol
Exact Mass472.23
IUPAC Name1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESO=C(NC1CCN(c2ccc(-c3cnc(C4CCCN4P)[nH]3)cc2)CC1)C1CCCN1P
InChIInChI=1S/C23H34N6OP2/c30-23(21-4-2-12-29(21)32)25-17-9-13-27(14-10-17)18-7-5-16(6-8-18)19-15-24-22(26-19)20-3-1-11-28(20)31/h5-8,15,17,20-21H,1-4,9-14,31-32H2,(H,24,26)(H,25,30)
InChIKeyVPCJKKIOXNKCMQ-UHFFFAOYSA-N
XLogP3.34
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
CID 88906694
[(2S)-2-[5-[4-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]phosphane
CID 126554399
[(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid
CID 69073126
methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
CID 71249783
N-[2-[2-[5-[4-[4-[[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
CID 75185014
2-[5-[4-[5-(4-aminophenyl)-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 151789515
[(2R)-2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 95771955
2-[5-[4-(4-bromophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67414908
2-cyclohexyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-cyclohexyl-2-hydroxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 143630344
methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 163763362
1-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone
CID 162721818
cyclopropyl-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 163365317

Frequently Asked Questions

What is the IUPAC name of 1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide (CID 90753789) is 1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide is O=C(NC1CCN(c2ccc(-c3cnc(C4CCCN4P)[nH]3)cc2)CC1)C1CCCN1P.
What is the InChIKey of 1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is VPCJKKIOXNKCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6OP2/c30-23(21-4-2-12-29(21)32)25-17-9-13-27(14-10-17)18-7-5-16(6-8-18)19-15-24-22(26-19)20-3-1-11-28(20)31/h5-8,15,17,20-21H,1-4,9-14,31-32H2,(H,24,26)(H,25,30).
What are the key properties of 1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90753789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).