N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide

C20H31N3O2 — CID 145063044

IUPACN-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCCCCC1=C[C@H](CC)NC(C(=O)N2CCC(NC(=O)C3CC3)C2)=C1
InChIInChI=1S/C20H31N3O2/c1-3-5-6-14-11-16(4-2)21-18(12-14)20(25)23-10-9-17(13-23)22-19(24)15-7-8-15/h11-12,15-17,21H,3-10,13H2,1-2H3,(H,22,24)/t16-,17?/m0/s1
InChIKeyBXMSJPUNAKOSHX-BHWOMJMDSA-N
MW345.49 g/mol
LogP2.50
Rot. Bonds7

About N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide

N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 145063044) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID145063044
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCCCCC1=C[C@H](CC)NC(C(=O)N2CCC(NC(=O)C3CC3)C2)=C1
InChIInChI=1S/C20H31N3O2/c1-3-5-6-14-11-16(4-2)21-18(12-14)20(25)23-10-9-17(13-23)22-19(24)15-7-8-15/h11-12,15-17,21H,3-10,13H2,1-2H3,(H,22,24)/t16-,17?/m0/s1
InChIKeyBXMSJPUNAKOSHX-BHWOMJMDSA-N
XLogP2.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 45496884
CID 45496884
CID 45498147
CID 45498147
CID 125136966
CID 125136966
CID 164640053
CID 164640053
CID 168076065
CID 168076065
CID 154798592
CID 154798592
CID 45496882
CID 45496882
CID 45496883
CID 45496883
CID 45498145
CID 45498145
CID 56703341
CID 56703341
CID 66848364
CID 66848364
CID 68216259
CID 68216259

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide (CID 145063044) is N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide is CCCCC1=C[C@H](CC)NC(C(=O)N2CCC(NC(=O)C3CC3)C2)=C1.
What is the InChIKey of N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is BXMSJPUNAKOSHX-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-3-5-6-14-11-16(4-2)21-18(12-14)20(25)23-10-9-17(13-23)22-19(24)15-7-8-15/h11-12,15-17,21H,3-10,13H2,1-2H3,(H,22,24)/t16-,17?/m0/s1.
What are the key properties of N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide?
N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-4-butyl-2-ethyl-1,2-dihydropyridine-6-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 145063044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).