(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide

C18H25N3O2 — CID 97379442

IUPAC(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
SMILESO=C(NCC1CC1)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1ccncc1
InChIInChI=1S/C18H25N3O2/c22-18(20-11-13-1-2-13)15-9-16-17(10-15)23-8-7-21(16)12-14-3-5-19-6-4-14/h3-6,13,15-17H,1-2,7-12H2,(H,20,22)/t15-,16+,17+/m0/s1
InChIKeyRUXIBXBDOXOKLV-GVDBMIGSSA-N
MW315.42 g/mol
LogP1.59
Rot. Bonds5

About (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide

(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide (PubChem CID 97379442) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
PubChem CID97379442
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
SMILESO=C(NCC1CC1)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1ccncc1
InChIInChI=1S/C18H25N3O2/c22-18(20-11-13-1-2-13)15-9-16-17(10-15)23-8-7-21(16)12-14-3-5-19-6-4-14/h3-6,13,15-17H,1-2,7-12H2,(H,20,22)/t15-,16+,17+/m0/s1
InChIKeyRUXIBXBDOXOKLV-GVDBMIGSSA-N
XLogP1.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
CID 97379441
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155830202
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 98894876
1-[(4aR,8aR)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-2-cyclopentylethanone
CID 124795101
(3aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(3-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 155875892
[(3aS,6R,7aS)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124786964
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
CID 131685934
(4-methylcyclohexyl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155874724
4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131643849
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone
CID 98759153
(4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171695859
(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895691

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide (CID 97379442) is (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide is O=C(NCC1CC1)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1ccncc1.
What is the InChIKey of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The InChIKey is RUXIBXBDOXOKLV-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H25N3O2/c22-18(20-11-13-1-2-13)15-9-16-17(10-15)23-8-7-21(16)12-14-3-5-19-6-4-14/h3-6,13,15-17H,1-2,7-12H2,(H,20,22)/t15-,16+,17+/m0/s1.
What are the key properties of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 97379442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).