2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide

C26H29N5O2 — CID 92638817

IUPAC2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide
SMILESCCn1c(=O)n(CC)c2cc(CN3CC[C@H](c4cc(C(N)=O)c5ccccc5n4)C3)ccc21
InChIInChI=1S/C26H29N5O2/c1-3-30-23-10-9-17(13-24(23)31(4-2)26(30)33)15-29-12-11-18(16-29)22-14-20(25(27)32)19-7-5-6-8-21(19)28-22/h5-10,13-14,18H,3-4,11-12,15-16H2,1-2H3,(H2,27,32)/t18-/m0/s1
InChIKeyYWCREVNYQQPKIZ-SFHVURJKSA-N
MW443.55 g/mol
LogP3.48
Rot. Bonds6

About 2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide

2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide (PubChem CID 92638817) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide
PubChem CID92638817
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide
SMILESCCn1c(=O)n(CC)c2cc(CN3CC[C@H](c4cc(C(N)=O)c5ccccc5n4)C3)ccc21
InChIInChI=1S/C26H29N5O2/c1-3-30-23-10-9-17(13-24(23)31(4-2)26(30)33)15-29-12-11-18(16-29)22-14-20(25(27)32)19-7-5-6-8-21(19)28-22/h5-10,13-14,18H,3-4,11-12,15-16H2,1-2H3,(H2,27,32)/t18-/m0/s1
InChIKeyYWCREVNYQQPKIZ-SFHVURJKSA-N
XLogP3.48
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide?
The IUPAC name of 2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide (CID 92638817) is 2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide is CCn1c(=O)n(CC)c2cc(CN3CC[C@H](c4cc(C(N)=O)c5ccccc5n4)C3)ccc21.
What is the InChIKey of 2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide?
The InChIKey is YWCREVNYQQPKIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-3-30-23-10-9-17(13-24(23)31(4-2)26(30)33)15-29-12-11-18(16-29)22-14-20(25(27)32)19-7-5-6-8-21(19)28-22/h5-10,13-14,18H,3-4,11-12,15-16H2,1-2H3,(H2,27,32)/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide?
2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(1,3-diethyl-2-oxobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]quinoline-4-carboxamide is sourced from PubChem (CID 92638817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).