N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

C20H27N3O3 — CID 72872778

IUPACN-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESCC(=O)N1C[C@H](NC(=O)c2cc3c(n(C)c2=O)CCCC3)[C@@H](C2CC2)C1
InChIInChI=1S/C20H27N3O3/c1-12(24)23-10-16(13-7-8-13)17(11-23)21-19(25)15-9-14-5-3-4-6-18(14)22(2)20(15)26/h9,13,16-17H,3-8,10-11H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
InChIKeyFOTBFHSRCXFSFP-SJORKVTESA-N
MW357.45 g/mol
LogP1.25
Rot. Bonds3

About N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide

N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide (PubChem CID 72872778) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
PubChem CID72872778
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESCC(=O)N1C[C@H](NC(=O)c2cc3c(n(C)c2=O)CCCC3)[C@@H](C2CC2)C1
InChIInChI=1S/C20H27N3O3/c1-12(24)23-10-16(13-7-8-13)17(11-23)21-19(25)15-9-14-5-3-4-6-18(14)22(2)20(15)26/h9,13,16-17H,3-8,10-11H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
InChIKeyFOTBFHSRCXFSFP-SJORKVTESA-N
XLogP1.25
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide (CID 72872778) is N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide is CC(=O)N1C[C@H](NC(=O)c2cc3c(n(C)c2=O)CCCC3)[C@@H](C2CC2)C1.
What is the InChIKey of N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is FOTBFHSRCXFSFP-SJORKVTESA-N. The full InChI is InChI=1S/C20H27N3O3/c1-12(24)23-10-16(13-7-8-13)17(11-23)21-19(25)15-9-14-5-3-4-6-18(14)22(2)20(15)26/h9,13,16-17H,3-8,10-11H2,1-2H3,(H,21,25)/t16-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide?
N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 72872778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).