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

C20H29N3O2 — CID 124795101

IUPAC1-[(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
SMILESO=C(CC1CCCC1)N1CC[C@H]2OCCN(Cc3ccncc3)[C@@H]2C1
InChIInChI=1S/C20H29N3O2/c24-20(13-16-3-1-2-4-16)23-10-7-19-18(15-23)22(11-12-25-19)14-17-5-8-21-9-6-17/h5-6,8-9,16,18-19H,1-4,7,10-15H2/t18-,19-/m1/s1
InChIKeyUOSRTJPUAWRIEP-RTBURBONSA-N
MW343.47 g/mol
LogP2.46
Rot. Bonds4

About 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

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 (PubChem CID 124795101) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID124795101
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[(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
SMILESO=C(CC1CCCC1)N1CC[C@H]2OCCN(Cc3ccncc3)[C@@H]2C1
InChIInChI=1S/C20H29N3O2/c24-20(13-16-3-1-2-4-16)23-10-7-19-18(15-23)22(11-12-25-19)14-17-5-8-21-9-6-17/h5-6,8-9,16,18-19H,1-4,7,10-15H2/t18-,19-/m1/s1
InChIKeyUOSRTJPUAWRIEP-RTBURBONSA-N
XLogP2.46
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC1CCCC1)N1CC[C@H]2OCCN(Cc3ccncc3)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is UOSRTJPUAWRIEP-RTBURBONSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-20(13-16-3-1-2-4-16)23-10-7-19-18(15-23)22(11-12-25-19)14-17-5-8-21-9-6-17/h5-6,8-9,16,18-19H,1-4,7,10-15H2/t18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 343.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124795101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).