[(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone

C19H29NO3 — CID 97363898

IUPAC[(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone
SMILESO=C(C1CC=CC1)N1CC[C@H]2OCCC[C@]2(COCC2CC2)C1
InChIInChI=1S/C19H29NO3/c21-18(16-4-1-2-5-16)20-10-8-17-19(13-20,9-3-11-23-17)14-22-12-15-6-7-15/h1-2,15-17H,3-14H2/t17-,19-/m1/s1
InChIKeyMRILIUKONVMYQA-IEBWSBKVSA-N
MW319.44 g/mol
LogP2.78
Rot. Bonds5

About [(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone

[(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone (PubChem CID 97363898) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is [(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone.

Molecular Properties

Compound Name[(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone
PubChem CID97363898
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name[(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone
SMILESO=C(C1CC=CC1)N1CC[C@H]2OCCC[C@]2(COCC2CC2)C1
InChIInChI=1S/C19H29NO3/c21-18(16-4-1-2-5-16)20-10-8-17-19(13-20,9-3-11-23-17)14-22-12-15-6-7-15/h1-2,15-17H,3-14H2/t17-,19-/m1/s1
InChIKeyMRILIUKONVMYQA-IEBWSBKVSA-N
XLogP2.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone with MolForge

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Related Compounds

[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 97363719
(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 97379763
(4aR,8aS)-4a-(cyclopropylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 97379764
1-[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methylsulfonylethanone
CID 131650668
[(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97363839
[4a-(cyclopentylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 134078473
[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
CID 131653522
[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 131648579
[(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97363891
[(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 97363815
[(4aR,8aR)-4a-(cyclobutylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97364218
[(3aR,6aS)-3a-(cyclopropylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-cyclopent-3-en-1-ylmethanone
CID 124800529

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone?
The IUPAC name of [(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone (CID 97363898) is [(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone.
What is the SMILES notation for [(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone?
The canonical SMILES for [(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone is O=C(C1CC=CC1)N1CC[C@H]2OCCC[C@]2(COCC2CC2)C1.
What is the InChIKey of [(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone?
The InChIKey is MRILIUKONVMYQA-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H29NO3/c21-18(16-4-1-2-5-16)20-10-8-17-19(13-20,9-3-11-23-17)14-22-12-15-6-7-15/h1-2,15-17H,3-14H2/t17-,19-/m1/s1.
What are the key properties of [(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone?
[(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone has a molecular weight of 319.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone is sourced from PubChem (CID 97363898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).