2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol

C30H35ClN2O2 — CID 129257766

IUPAC2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol
SMILESCCCCC(CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C30H35ClN2O2/c1-2-3-6-22(20-34)21-9-12-28(31)23(17-21)18-33-30(14-15-30)27-19-32-16-13-25(27)26-7-4-5-8-29(26)35-24-10-11-24/h4-5,7-9,12-13,16-17,19,22,24,33-34H,2-3,6,10-11,14-15,18,20H2,1H3
InChIKeyHYJSYPFKQYLMEI-UHFFFAOYSA-N
MW491.08 g/mol
LogP6.99
Rot. Bonds12

About 2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol

2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol (PubChem CID 129257766) has the molecular formula C30H35ClN2O2 and a molecular weight of 491.08 g/mol. Its IUPAC name is 2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol.

Molecular Properties

Compound Name2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol
PubChem CID129257766
Molecular FormulaC30H35ClN2O2
Molecular Weight491.08 g/mol
Exact Mass490.24
IUPAC Name2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol
SMILESCCCCC(CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C30H35ClN2O2/c1-2-3-6-22(20-34)21-9-12-28(31)23(17-21)18-33-30(14-15-30)27-19-32-16-13-25(27)26-7-4-5-8-29(26)35-24-10-11-24/h4-5,7-9,12-13,16-17,19,22,24,33-34H,2-3,6,10-11,14-15,18,20H2,1H3
InChIKeyHYJSYPFKQYLMEI-UHFFFAOYSA-N
XLogP6.99
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol with MolForge

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Related Compounds

(2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
CID 129242556
6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
CID 175607758
1-[(5R)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129242060
N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide
CID 140792941
1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea
CID 129267186
5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129242140
N-(2-amino-2-oxoethyl)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129242730
ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate
CID 129242383
1-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241719
(2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide
CID 129241988
(5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid
CID 129267184
4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide
CID 139424228

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol?
The IUPAC name of 2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol (CID 129257766) is 2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol.
What is the SMILES notation for 2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol?
The canonical SMILES for 2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol is CCCCC(CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol?
The InChIKey is HYJSYPFKQYLMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O2/c1-2-3-6-22(20-34)21-9-12-28(31)23(17-21)18-33-30(14-15-30)27-19-32-16-13-25(27)26-7-4-5-8-29(26)35-24-10-11-24/h4-5,7-9,12-13,16-17,19,22,24,33-34H,2-3,6,10-11,14-15,18,20H2,1H3.
What are the key properties of 2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol?
2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol has a molecular weight of 491.08 g/mol, XLogP of 6.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol is sourced from PubChem (CID 129257766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).