(3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide

C20H18N4O4 — CID 52909078

IUPAC(3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c2[nH]ncc12
InChIInChI=1S/C20H18N4O4/c1-11-2-4-15(19-14(11)8-21-23-19)22-20(26)12-6-18(25)24(9-12)13-3-5-16-17(7-13)28-10-27-16/h2-5,7-8,12H,6,9-10H2,1H3,(H,21,23)(H,22,26)/t12-/m0/s1
InChIKeyKVRINYJFSCGKCV-LBPRGKRZSA-N
MW378.39 g/mol
LogP2.59
Rot. Bonds3

About (3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 52909078) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID52909078
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name(3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c2[nH]ncc12
InChIInChI=1S/C20H18N4O4/c1-11-2-4-15(19-14(11)8-21-23-19)22-20(26)12-6-18(25)24(9-12)13-3-5-16-17(7-13)28-10-27-16/h2-5,7-8,12H,6,9-10H2,1H3,(H,21,23)(H,22,26)/t12-/m0/s1
InChIKeyKVRINYJFSCGKCV-LBPRGKRZSA-N
XLogP2.59
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 46478169
1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46671664
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9097641
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
(3R)-N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 40605799
(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(4-oxo-1H-pyridin-3-yl)pyrrolidine-3-carboxamide
CID 51940912
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589197
1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589182
1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108803770
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 55581670
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119618817
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide (CID 52909078) is (3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c2[nH]ncc12.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KVRINYJFSCGKCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-11-2-4-15(19-14(11)8-21-23-19)22-20(26)12-6-18(25)24(9-12)13-3-5-16-17(7-13)28-10-27-16/h2-5,7-8,12H,6,9-10H2,1H3,(H,21,23)(H,22,26)/t12-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-yl)-N-(4-methyl-1H-indazol-7-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 52909078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).