[2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C31H34N4O3 — CID 59144311

IUPAC[2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(-c2cccc3nc(Nc4ccc(C(=O)N5CCCC5)c(C)c4)oc23)ccc1CN1CCOCC1
InChIInChI=1S/C31H34N4O3/c1-21-18-23(8-9-24(21)20-34-14-16-37-17-15-34)27-6-5-7-28-29(27)38-31(33-28)32-25-10-11-26(22(2)19-25)30(36)35-12-3-4-13-35/h5-11,18-19H,3-4,12-17,20H2,1-2H3,(H,32,33)
InChIKeySBHXVNRLOFGJDK-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.92
Rot. Bonds6

About [2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

[2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 59144311) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is [2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID59144311
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name[2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(-c2cccc3nc(Nc4ccc(C(=O)N5CCCC5)c(C)c4)oc23)ccc1CN1CCOCC1
InChIInChI=1S/C31H34N4O3/c1-21-18-23(8-9-24(21)20-34-14-16-37-17-15-34)27-6-5-7-28-29(27)38-31(33-28)32-25-10-11-26(22(2)19-25)30(36)35-12-3-4-13-35/h5-11,18-19H,3-4,12-17,20H2,1-2H3,(H,32,33)
InChIKeySBHXVNRLOFGJDK-UHFFFAOYSA-N
XLogP5.92
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
CID 59144237
4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide
CID 46865430
[4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
CID 59144269
[2-methyl-4-[8-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]phenyl]-morpholin-4-ylmethanone
CID 46885234
7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine
CID 59144244
N,N-dimethyl-4-[[7-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzoxazol-2-yl]amino]benzamide
CID 46880739
[4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone
CID 59144249
2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone
CID 67458919
tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate
CID 67456892
[4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
CID 67457768
N-(2-hydroxyethyl)-4-[[7-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1,3-benzoxazol-2-yl]amino]benzamide
CID 71122857
2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one
CID 59144219

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 59144311) is [2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is Cc1cc(-c2cccc3nc(Nc4ccc(C(=O)N5CCCC5)c(C)c4)oc23)ccc1CN1CCOCC1.
What is the InChIKey of [2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is SBHXVNRLOFGJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-21-18-23(8-9-24(21)20-34-14-16-37-17-15-34)27-6-5-7-28-29(27)38-31(33-28)32-25-10-11-26(22(2)19-25)30(36)35-12-3-4-13-35/h5-11,18-19H,3-4,12-17,20H2,1-2H3,(H,32,33).
What are the key properties of [2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
[2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 510.64 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 59144311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).