(4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C18H26N2O3 — CID 124795449

IUPAC(4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1ncccc1CN1CCO[C@@H]2[C@@H](OCC3CC3)CC[C@H]21
InChIInChI=1S/C18H26N2O3/c1-21-18-14(3-2-8-19-18)11-20-9-10-22-17-15(20)6-7-16(17)23-12-13-4-5-13/h2-3,8,13,15-17H,4-7,9-12H2,1H3/t15-,16+,17+/m1/s1
InChIKeyPTYWOOZGQHHYTD-IKGGRYGDSA-N
MW318.42 g/mol
LogP2.25
Rot. Bonds6

About (4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124795449) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124795449
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1ncccc1CN1CCO[C@@H]2[C@@H](OCC3CC3)CC[C@H]21
InChIInChI=1S/C18H26N2O3/c1-21-18-14(3-2-8-19-18)11-20-9-10-22-17-15(20)6-7-16(17)23-12-13-4-5-13/h2-3,8,13,15-17H,4-7,9-12H2,1H3/t15-,16+,17+/m1/s1
InChIKeyPTYWOOZGQHHYTD-IKGGRYGDSA-N
XLogP2.25
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171696133
(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380608
(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365468
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155835093
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380580
(4aS,7R,7aR)-7-methoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380462
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365870
1-[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone
CID 97365416
(4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365748
(4aS,7S,7aR)-4-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155876542
(4aS,7S,7aR)-4-[(2-methoxyphenyl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365940
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155838673

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124795449) is (4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is COc1ncccc1CN1CCO[C@@H]2[C@@H](OCC3CC3)CC[C@H]21.
What is the InChIKey of (4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is PTYWOOZGQHHYTD-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-21-18-14(3-2-8-19-18)11-20-9-10-22-17-15(20)6-7-16(17)23-12-13-4-5-13/h2-3,8,13,15-17H,4-7,9-12H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of (4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 318.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124795449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).