(1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol

C27H27N5O3 — CID 10162241

IUPAC(1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
SMILESO=[N+]([O-])/C=C(/Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1ccc2ccccc2c1
InChIInChI=1S/C27H27N5O3/c33-26(23-6-3-14-28-17-23)18-29-15-13-20-7-10-24(11-8-20)30-27(19-32(34)35)31-25-12-9-21-4-1-2-5-22(21)16-25/h1-12,14,16-17,19,26,29-31,33H,13,15,18H2/b27-19-/t26-/m0/s1
InChIKeyVOWKYZCTICWKQD-XCUSKGCCSA-N
MW469.55 g/mol
LogP4.70
Rot. Bonds11

About (1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol

(1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol (PubChem CID 10162241) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is (1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol.

Molecular Properties

Compound Name(1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
PubChem CID10162241
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name(1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
SMILESO=[N+]([O-])/C=C(/Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1ccc2ccccc2c1
InChIInChI=1S/C27H27N5O3/c33-26(23-6-3-14-28-17-23)18-29-15-13-20-7-10-24(11-8-20)30-27(19-32(34)35)31-25-12-9-21-4-1-2-5-22(21)16-25/h1-12,14,16-17,19,26,29-31,33H,13,15,18H2/b27-19-/t26-/m0/s1
InChIKeyVOWKYZCTICWKQD-XCUSKGCCSA-N
XLogP4.70
TPSA112.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
CID 91931591
2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
CID 91931589
2-(2-phenylethylamino)-1-pyridin-3-ylethanol
CID 20826867
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 46881653
1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea
CID 19420719
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 46881616
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide
CID 46881840
4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351389
(1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride
CID 45261523
4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420608
4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
CID 69051953
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 19351495

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol?
The IUPAC name of (1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol (CID 10162241) is (1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol.
What is the SMILES notation for (1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol?
The canonical SMILES for (1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol is O=[N+]([O-])/C=C(/Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1ccc2ccccc2c1.
What is the InChIKey of (1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol?
The InChIKey is VOWKYZCTICWKQD-XCUSKGCCSA-N. The full InChI is InChI=1S/C27H27N5O3/c33-26(23-6-3-14-28-17-23)18-29-15-13-20-7-10-24(11-8-20)30-27(19-32(34)35)31-25-12-9-21-4-1-2-5-22(21)16-25/h1-12,14,16-17,19,26,29-31,33H,13,15,18H2/b27-19-/t26-/m0/s1.
What are the key properties of (1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol?
(1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol has a molecular weight of 469.55 g/mol, XLogP of 4.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol is sourced from PubChem (CID 10162241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).