(1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol

C25H22N4O3 — CID 58781446

IUPAC(1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol
SMILESO=[N+]([O-])c1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H22N4O3/c30-25(18-10-2-1-3-11-18)23(20-13-6-8-16-26-20)24(28-22-15-7-9-17-27-22)19-12-4-5-14-21(19)29(31)32/h1-17,23-25,30H,(H,27,28)/t23-,24+,25-/m0/s1
InChIKeyMDQJTCDAAMLRLH-GVAUOCQISA-N
MW426.48 g/mol
LogP5.06
Rot. Bonds8

About (1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol

(1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol (PubChem CID 58781446) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol
PubChem CID58781446
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name(1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol
SMILESO=[N+]([O-])c1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H22N4O3/c30-25(18-10-2-1-3-11-18)23(20-13-6-8-16-26-20)24(28-22-15-7-9-17-27-22)19-12-4-5-14-21(19)29(31)32/h1-17,23-25,30H,(H,27,28)/t23-,24+,25-/m0/s1
InChIKeyMDQJTCDAAMLRLH-GVAUOCQISA-N
XLogP5.06
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol
CID 20587678
N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide
CID 91323949
(R)-(2-nitrophenyl)-pyridin-2-ylmethanol
CID 98041201
12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide
CID 21137335
N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2-thiophen-3-ylacetamide
CID 59077009
(4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 59077006
(2S)-N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-1-[(2S)-2-methyl-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 59936282
2-[(1R,2R)-1,2-dichloro-2-(2-nitrophenyl)ethyl]pyridine
CID 7142020
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
tert-butyl N-[(5R)-5-amino-6-[[(2R)-1-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 59077012
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
CID 18229956
N-(2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 37104675

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol?
The IUPAC name of (1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol (CID 58781446) is (1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol.
What is the SMILES notation for (1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol?
The canonical SMILES for (1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol is O=[N+]([O-])c1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol?
The InChIKey is MDQJTCDAAMLRLH-GVAUOCQISA-N. The full InChI is InChI=1S/C25H22N4O3/c30-25(18-10-2-1-3-11-18)23(20-13-6-8-16-26-20)24(28-22-15-7-9-17-27-22)19-12-4-5-14-21(19)29(31)32/h1-17,23-25,30H,(H,27,28)/t23-,24+,25-/m0/s1.
What are the key properties of (1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol?
(1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol has a molecular weight of 426.48 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol is sourced from PubChem (CID 58781446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).