(5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one

C27H27ClN4O4 — CID 172651924

IUPAC(5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(N2C(=O)CC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2CC2CCOC2)cc1Cl
InChIInChI=1S/C27H27ClN4O4/c1-16-20-11-18(3-6-24(20)36-30-16)22-14-31(13-17-9-10-35-15-17)27(29-22)23-5-8-26(33)32(23)19-4-7-25(34-2)21(28)12-19/h3-4,6-7,11-12,14,17,23H,5,8-10,13,15H2,1-2H3/t17?,23-/m0/s1
InChIKeyWWZVFHLDDSWWNM-VXLWULRPSA-N
MW506.99 g/mol
LogP5.57
Rot. Bonds6

About (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one

(5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one (PubChem CID 172651924) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one
PubChem CID172651924
Molecular FormulaC27H27ClN4O4
Molecular Weight506.99 g/mol
Exact Mass506.17
IUPAC Name(5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(N2C(=O)CC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2CC2CCOC2)cc1Cl
InChIInChI=1S/C27H27ClN4O4/c1-16-20-11-18(3-6-24(20)36-30-16)22-14-31(13-17-9-10-35-15-17)27(29-22)23-5-8-26(33)32(23)19-4-7-25(34-2)21(28)12-19/h3-4,6-7,11-12,14,17,23H,5,8-10,13,15H2,1-2H3/t17?,23-/m0/s1
InChIKeyWWZVFHLDDSWWNM-VXLWULRPSA-N
XLogP5.57
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one (CID 172651924) is (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one is COc1ccc(N2C(=O)CC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2CC2CCOC2)cc1Cl.
What is the InChIKey of (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one?
The InChIKey is WWZVFHLDDSWWNM-VXLWULRPSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-16-20-11-18(3-6-24(20)36-30-16)22-14-31(13-17-9-10-35-15-17)27(29-22)23-5-8-26(33)32(23)19-4-7-25(34-2)21(28)12-19/h3-4,6-7,11-12,14,17,23H,5,8-10,13,15H2,1-2H3/t17?,23-/m0/s1.
What are the key properties of (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one?
(5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one has a molecular weight of 506.99 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-3-ylmethyl)imidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 172651924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).