5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide

C20H38N2O2 — CID 143073846

IUPAC5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide
SMILESCC(=O)CCCN1CCC2CCCCCC2C1.CC(C)(C)NC=O
InChIInChI=1S/C15H27NO.C5H11NO/c1-13(17)6-5-10-16-11-9-14-7-3-2-4-8-15(14)12-16;1-5(2,3)6-4-7/h14-15H,2-12H2,1H3;4H,1-3H3,(H,6,7)
InChIKeyRTNDAKPYGTVSOR-UHFFFAOYSA-N
MW338.54 g/mol
LogP3.79
Rot. Bonds5

About 5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide

5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide (PubChem CID 143073846) has the molecular formula C20H38N2O2 and a molecular weight of 338.54 g/mol. Its IUPAC name is 5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide.

Molecular Properties

Compound Name5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide
PubChem CID143073846
Molecular FormulaC20H38N2O2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC Name5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide
SMILESCC(=O)CCCN1CCC2CCCCCC2C1.CC(C)(C)NC=O
InChIInChI=1S/C15H27NO.C5H11NO/c1-13(17)6-5-10-16-11-9-14-7-3-2-4-8-15(14)12-16;1-5(2,3)6-4-7/h14-15H,2-12H2,1H3;4H,1-3H3,(H,6,7)
InChIKeyRTNDAKPYGTVSOR-UHFFFAOYSA-N
XLogP3.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one
CID 143073847
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one
CID 143073916
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801203
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)hexan-2-one
CID 115560576
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
CID 60841189
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-amino-2-methylpentan-2-ol
CID 64818657
5-[3-(hydroxymethyl)pyrrolidin-1-yl]pentan-2-one
CID 112626363
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58878293
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 55024318
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone
CID 113220942

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide?
The IUPAC name of 5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide (CID 143073846) is 5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide.
What is the SMILES notation for 5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide?
The canonical SMILES for 5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide is CC(=O)CCCN1CCC2CCCCCC2C1.CC(C)(C)NC=O.
What is the InChIKey of 5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide?
The InChIKey is RTNDAKPYGTVSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO.C5H11NO/c1-13(17)6-5-10-16-11-9-14-7-3-2-4-8-15(14)12-16;1-5(2,3)6-4-7/h14-15H,2-12H2,1H3;4H,1-3H3,(H,6,7).
What are the key properties of 5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide?
5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide has a molecular weight of 338.54 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one;N-tert-butylformamide is sourced from PubChem (CID 143073846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).