N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide

C20H28N4O3 — CID 155506930

IUPACN-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide
SMILESC[C@H]1CN2C[C@H](NC(=O)C3CCN(C(=O)c4ccncc4)CC3)C[C@H]2CO1
InChIInChI=1S/C20H28N4O3/c1-14-11-24-12-17(10-18(24)13-27-14)22-19(25)15-4-8-23(9-5-15)20(26)16-2-6-21-7-3-16/h2-3,6-7,14-15,17-18H,4-5,8-13H2,1H3,(H,22,25)/t14-,17+,18-/m0/s1
InChIKeyONGVPYAHFRBZSD-QGTPRVQTSA-N
MW372.47 g/mol
LogP0.91
Rot. Bonds3

About N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide

N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide (PubChem CID 155506930) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide
PubChem CID155506930
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide
SMILESC[C@H]1CN2C[C@H](NC(=O)C3CCN(C(=O)c4ccncc4)CC3)C[C@H]2CO1
InChIInChI=1S/C20H28N4O3/c1-14-11-24-12-17(10-18(24)13-27-14)22-19(25)15-4-8-23(9-5-15)20(26)16-2-6-21-7-3-16/h2-3,6-7,14-15,17-18H,4-5,8-13H2,1H3,(H,22,25)/t14-,17+,18-/m0/s1
InChIKeyONGVPYAHFRBZSD-QGTPRVQTSA-N
XLogP0.91
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide with MolForge

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Related Compounds

N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methoxypyridine-4-carboxamide
CID 155498454
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-methyloxolane-3-carboxamide
CID 136534437
1-(4-chlorobenzoyl)-N-cyclopropylpiperidine-4-carboxamide
CID 1072789
methyl N-[1-(pyridine-4-carbonyl)piperidin-4-yl]carbamate
CID 110821211
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 155508732
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 154820381
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-hydroxycyclohexane-1-carboxamide
CID 155501075
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 155495843
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-2-methylbenzamide
CID 155505209
N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyridine-4-carboxamide
CID 110821209
(4-cyclopropyl-2-methylpiperazin-1-yl)-[1-(pyridine-4-carbonyl)piperidin-4-yl]methanone
CID 162627603
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 155510000

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide (CID 155506930) is N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide is C[C@H]1CN2C[C@H](NC(=O)C3CCN(C(=O)c4ccncc4)CC3)C[C@H]2CO1.
What is the InChIKey of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide?
The InChIKey is ONGVPYAHFRBZSD-QGTPRVQTSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-14-11-24-12-17(10-18(24)13-27-14)22-19(25)15-4-8-23(9-5-15)20(26)16-2-6-21-7-3-16/h2-3,6-7,14-15,17-18H,4-5,8-13H2,1H3,(H,22,25)/t14-,17+,18-/m0/s1.
What are the key properties of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide?
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 155506930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).