N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide

C18H27N5O3 — CID 70332233

IUPACN-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide
SMILESC[C@@H]1CCN(C(=O)[C@@H](N)C2CCC(NC(=O)c3cncc(=O)[nH]3)CC2)C1
InChIInChI=1S/C18H27N5O3/c1-11-6-7-23(10-11)18(26)16(19)12-2-4-13(5-3-12)21-17(25)14-8-20-9-15(24)22-14/h8-9,11-13,16H,2-7,10,19H2,1H3,(H,21,25)(H,22,24)/t11-,12?,13?,16+/m1/s1
InChIKeyJPUAVXIXUQODHZ-OCLKLICZSA-N
MW361.45 g/mol
LogP0.25
Rot. Bonds4

About N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide

N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide (PubChem CID 70332233) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide
PubChem CID70332233
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC NameN-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide
SMILESC[C@@H]1CCN(C(=O)[C@@H](N)C2CCC(NC(=O)c3cncc(=O)[nH]3)CC2)C1
InChIInChI=1S/C18H27N5O3/c1-11-6-7-23(10-11)18(26)16(19)12-2-4-13(5-3-12)21-17(25)14-8-20-9-15(24)22-14/h8-9,11-13,16H,2-7,10,19H2,1H3,(H,21,25)(H,22,24)/t11-,12?,13?,16+/m1/s1
InChIKeyJPUAVXIXUQODHZ-OCLKLICZSA-N
XLogP0.25
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide?
The IUPAC name of N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide (CID 70332233) is N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide?
The canonical SMILES for N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide is C[C@@H]1CCN(C(=O)[C@@H](N)C2CCC(NC(=O)c3cncc(=O)[nH]3)CC2)C1.
What is the InChIKey of N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide?
The InChIKey is JPUAVXIXUQODHZ-OCLKLICZSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-11-6-7-23(10-11)18(26)16(19)12-2-4-13(5-3-12)21-17(25)14-8-20-9-15(24)22-14/h8-9,11-13,16H,2-7,10,19H2,1H3,(H,21,25)(H,22,24)/t11-,12?,13?,16+/m1/s1.
What are the key properties of N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide?
N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-amino-2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]-6-oxo-1H-pyrazine-2-carboxamide is sourced from PubChem (CID 70332233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).