5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane]

C20H37NO — CID 167191964

IUPAC5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane]
SMILESCCCC1CC2C(C)CCCCCC2N(C(C)C)C12COC2
InChIInChI=1S/C20H37NO/c1-5-9-17-12-18-16(4)10-7-6-8-11-19(18)21(15(2)3)20(17)13-22-14-20/h15-19H,5-14H2,1-4H3
InChIKeyVMVPVXBNKMTVSQ-UHFFFAOYSA-N
MW307.52 g/mol
LogP4.87
Rot. Bonds3

About 5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane]

5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane] (PubChem CID 167191964) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane].

Molecular Properties

Compound Name5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane]
PubChem CID167191964
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane]
SMILESCCCC1CC2C(C)CCCCCC2N(C(C)C)C12COC2
InChIInChI=1S/C20H37NO/c1-5-9-17-12-18-16(4)10-7-6-8-11-19(18)21(15(2)3)20(17)13-22-14-20/h15-19H,5-14H2,1-4H3
InChIKeyVMVPVXBNKMTVSQ-UHFFFAOYSA-N
XLogP4.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane]?
The IUPAC name of 5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane] (CID 167191964) is 5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane].
What is the SMILES notation for 5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane]?
The canonical SMILES for 5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane] is CCCC1CC2C(C)CCCCCC2N(C(C)C)C12COC2.
What is the InChIKey of 5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane]?
The InChIKey is VMVPVXBNKMTVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c1-5-9-17-12-18-16(4)10-7-6-8-11-19(18)21(15(2)3)20(17)13-22-14-20/h15-19H,5-14H2,1-4H3.
What are the key properties of 5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane]?
5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane] has a molecular weight of 307.52 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane] is sourced from PubChem (CID 167191964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).