2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

C36H41N5O2 — CID 139338407

IUPAC2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(N2CCC(NC3CC(O)C3)CC2)c1C
InChIInChI=1S/C36H41N5O2/c1-23-30(31-8-6-10-34(24(31)2)41-15-11-27(12-16-41)38-28-19-29(42)20-28)7-5-9-32(23)36-39-33-18-25(22-40-13-3-4-14-40)17-26(21-37)35(33)43-36/h5-10,17-18,27-29,38,42H,3-4,11-16,19-20,22H2,1-2H3
InChIKeyJTZAEMWHEIIDTN-UHFFFAOYSA-N
MW575.76 g/mol
LogP6.33
Rot. Bonds7

About 2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 139338407) has the molecular formula C36H41N5O2 and a molecular weight of 575.76 g/mol. Its IUPAC name is 2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
PubChem CID139338407
Molecular FormulaC36H41N5O2
Molecular Weight575.76 g/mol
Exact Mass575.33
IUPAC Name2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(N2CCC(NC3CC(O)C3)CC2)c1C
InChIInChI=1S/C36H41N5O2/c1-23-30(31-8-6-10-34(24(31)2)41-15-11-27(12-16-41)38-28-19-29(42)20-28)7-5-9-32(23)36-39-33-18-25(22-40-13-3-4-14-40)17-26(21-37)35(33)43-36/h5-10,17-18,27-29,38,42H,3-4,11-16,19-20,22H2,1-2H3
InChIKeyJTZAEMWHEIIDTN-UHFFFAOYSA-N
XLogP6.33
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135148859
2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 175787406
tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
CID 163293886
2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 155053904
1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 139551705
2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135176354
2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 175787398
1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135147828
2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135176366
(3R)-1-[[7-cyano-2-(3-ethenyl-2-methylphenyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 170249089
(3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 176719221
2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 163293899

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (CID 139338407) is 2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is Cc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(N2CCC(NC3CC(O)C3)CC2)c1C.
What is the InChIKey of 2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The InChIKey is JTZAEMWHEIIDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O2/c1-23-30(31-8-6-10-34(24(31)2)41-15-11-27(12-16-41)38-28-19-29(42)20-28)7-5-9-32(23)36-39-33-18-25(22-40-13-3-4-14-40)17-26(21-37)35(33)43-36/h5-10,17-18,27-29,38,42H,3-4,11-16,19-20,22H2,1-2H3.
What are the key properties of 2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 575.76 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-[(3-hydroxycyclobutyl)amino]piperidin-1-yl]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 139338407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).