(4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one

C10H17NO — CID 18639715

IUPAC(4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one
SMILESO=C1CC[C@H]2CCCCC[C@@H]2N1
InChIInChI=1S/C10H17NO/c12-10-7-6-8-4-2-1-3-5-9(8)11-10/h8-9H,1-7H2,(H,11,12)/t8-,9+/m1/s1
InChIKeyQTPHCCMZFUGSJL-BDAKNGLRSA-N
MW167.25 g/mol
LogP1.85
Rot. Bonds

About (4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one

(4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one (PubChem CID 18639715) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one.

Molecular Properties

Compound Name(4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one
PubChem CID18639715
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one
SMILESO=C1CC[C@H]2CCCCC[C@@H]2N1
InChIInChI=1S/C10H17NO/c12-10-7-6-8-4-2-1-3-5-9(8)11-10/h8-9H,1-7H2,(H,11,12)/t8-,9+/m1/s1
InChIKeyQTPHCCMZFUGSJL-BDAKNGLRSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one?
The IUPAC name of (4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one (CID 18639715) is (4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one.
What is the SMILES notation for (4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one?
The canonical SMILES for (4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one is O=C1CC[C@H]2CCCCC[C@@H]2N1.
What is the InChIKey of (4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one?
The InChIKey is QTPHCCMZFUGSJL-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H17NO/c12-10-7-6-8-4-2-1-3-5-9(8)11-10/h8-9H,1-7H2,(H,11,12)/t8-,9+/m1/s1.
What are the key properties of (4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one?
(4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one has a molecular weight of 167.25 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-2-one is sourced from PubChem (CID 18639715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).