(1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol

C30H39N5O — CID 89394082

IUPAC(1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol
SMILESC[C@@H](O)c1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(N)cc4)C3)c2)c1
InChIInChI=1S/C30H39N5O/c1-21(36)22-6-4-7-23(18-22)24-15-16-32-30(19-24)34-29-10-3-2-9-28(29)33-26-8-5-17-35(20-26)27-13-11-25(31)12-14-27/h4,6-7,11-16,18-19,21,26,28-29,33,36H,2-3,5,8-10,17,20,31H2,1H3,(H,32,34)/t21-,26+,28-,29-/m1/s1
InChIKeyZECXYUMLFACKRY-HSYZXZFHSA-N
MW485.68 g/mol
LogP5.37
Rot. Bonds7

About (1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol

(1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol (PubChem CID 89394082) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is (1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol
PubChem CID89394082
Molecular FormulaC30H39N5O
Molecular Weight485.68 g/mol
Exact Mass485.32
IUPAC Name(1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol
SMILESC[C@@H](O)c1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(N)cc4)C3)c2)c1
InChIInChI=1S/C30H39N5O/c1-21(36)22-6-4-7-23(18-22)24-15-16-32-30(19-24)34-29-10-3-2-9-28(29)33-26-8-5-17-35(20-26)27-13-11-25(31)12-14-27/h4,6-7,11-16,18-19,21,26,28-29,33,36H,2-3,5,8-10,17,20,31H2,1H3,(H,32,34)/t21-,26+,28-,29-/m1/s1
InChIKeyZECXYUMLFACKRY-HSYZXZFHSA-N
XLogP5.37
TPSA86.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol?
The IUPAC name of (1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol (CID 89394082) is (1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol is C[C@@H](O)c1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(N)cc4)C3)c2)c1.
What is the InChIKey of (1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol?
The InChIKey is ZECXYUMLFACKRY-HSYZXZFHSA-N. The full InChI is InChI=1S/C30H39N5O/c1-21(36)22-6-4-7-23(18-22)24-15-16-32-30(19-24)34-29-10-3-2-9-28(29)33-26-8-5-17-35(20-26)27-13-11-25(31)12-14-27/h4,6-7,11-16,18-19,21,26,28-29,33,36H,2-3,5,8-10,17,20,31H2,1H3,(H,32,34)/t21-,26+,28-,29-/m1/s1.
What are the key properties of (1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol?
(1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol has a molecular weight of 485.68 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol is sourced from PubChem (CID 89394082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).