N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide

C19H28N6O4 — CID 165427820

IUPACN-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
SMILESCn1ccn2ncc(C(=O)N[C@H]3CCO[C@H](CN4CCC(C(N)=O)CC4)[C@H]3O)c12
InChIInChI=1S/C19H28N6O4/c1-23-7-8-25-19(23)13(10-21-25)18(28)22-14-4-9-29-15(16(14)26)11-24-5-2-12(3-6-24)17(20)27/h7-8,10,12,14-16,26H,2-6,9,11H2,1H3,(H2,20,27)(H,22,28)/t14-,15+,16-/m0/s1
InChIKeyYCLZBXQTVZAAEH-XHSDSOJGSA-N
MW404.47 g/mol
LogP-0.88
Rot. Bonds5

About N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide

N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide (PubChem CID 165427820) has the molecular formula C19H28N6O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
PubChem CID165427820
Molecular FormulaC19H28N6O4
Molecular Weight404.47 g/mol
Exact Mass404.22
IUPAC NameN-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
SMILESCn1ccn2ncc(C(=O)N[C@H]3CCO[C@H](CN4CCC(C(N)=O)CC4)[C@H]3O)c12
InChIInChI=1S/C19H28N6O4/c1-23-7-8-25-19(23)13(10-21-25)18(28)22-14-4-9-29-15(16(14)26)11-24-5-2-12(3-6-24)17(20)27/h7-8,10,12,14-16,26H,2-6,9,11H2,1H3,(H2,20,27)(H,22,28)/t14-,15+,16-/m0/s1
InChIKeyYCLZBXQTVZAAEH-XHSDSOJGSA-N
XLogP-0.88
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 91786961
N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 165422998
6-chloro-N-[(2R,3S,4S)-3-hydroxy-2-(piperidin-1-ylmethyl)oxan-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 165424978
5-(3-fluorophenyl)-N-[(2R,3S,4S)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]oxan-4-yl]-1H-pyrazole-4-carboxamide;formic acid
CID 166599892
1-methyl-N-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]imidazo[2,1-e]pyrazole-7-carboxamide
CID 125178826
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CID 131942294
2-ethyl-N-[(2R,3S,4S)-2-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyoxan-4-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 165426413
5-[(4-carbamoylpiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631677
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CID 50957554
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
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N-[(1R,2R)-2-aminocyclohexyl]pyrazolo[1,5-a]pyrazine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The IUPAC name of N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide (CID 165427820) is N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide.
What is the SMILES notation for N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The canonical SMILES for N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide is Cn1ccn2ncc(C(=O)N[C@H]3CCO[C@H](CN4CCC(C(N)=O)CC4)[C@H]3O)c12.
What is the InChIKey of N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The InChIKey is YCLZBXQTVZAAEH-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H28N6O4/c1-23-7-8-25-19(23)13(10-21-25)18(28)22-14-4-9-29-15(16(14)26)11-24-5-2-12(3-6-24)17(20)27/h7-8,10,12,14-16,26H,2-6,9,11H2,1H3,(H2,20,27)(H,22,28)/t14-,15+,16-/m0/s1.
What are the key properties of N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide has a molecular weight of 404.47 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-2-[(4-carbamoylpiperidin-1-yl)methyl]-3-hydroxyoxan-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide is sourced from PubChem (CID 165427820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).