(4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide

C16H26N4O2 — CID 97379424

IUPAC(4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1cnn(C)c1
InChIInChI=1S/C16H26N4O2/c1-11(2)18-16(21)13-6-14-15(7-13)22-5-4-20(14)10-12-8-17-19(3)9-12/h8-9,11,13-15H,4-7,10H2,1-3H3,(H,18,21)/t13-,14+,15+/m0/s1
InChIKeyJVRIENHSBRWCCS-RRFJBIMHSA-N
MW306.41 g/mol
LogP0.92
Rot. Bonds4

About (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide

(4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide (PubChem CID 97379424) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
PubChem CID97379424
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1cnn(C)c1
InChIInChI=1S/C16H26N4O2/c1-11(2)18-16(21)13-6-14-15(7-13)22-5-4-20(14)10-12-8-17-19(3)9-12/h8-9,11,13-15H,4-7,10H2,1-3H3,(H,18,21)/t13-,14+,15+/m0/s1
InChIKeyJVRIENHSBRWCCS-RRFJBIMHSA-N
XLogP0.92
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide (CID 97379424) is (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide is CC(C)NC(=O)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1cnn(C)c1.
What is the InChIKey of (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The InChIKey is JVRIENHSBRWCCS-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11(2)18-16(21)13-6-14-15(7-13)22-5-4-20(14)10-12-8-17-19(3)9-12/h8-9,11,13-15H,4-7,10H2,1-3H3,(H,18,21)/t13-,14+,15+/m0/s1.
What are the key properties of (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
(4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 97379424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).