3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid

C20H32NO5P — CID 21330537

IUPAC3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid
SMILESO=P(O)(O)O.Oc1cccc(C23CCCC2CN(CC2CCC2)CCC3)c1
InChIInChI=1S/C20H29NO.H3O4P/c22-19-9-2-7-17(13-19)20-10-3-8-18(20)15-21(12-4-11-20)14-16-5-1-6-16;1-5(2,3)4/h2,7,9,13,16,18,22H,1,3-6,8,10-12,14-15H2;(H3,1,2,3,4)
InChIKeyDAULYEKOPWYLPO-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.40
Rot. Bonds3

About 3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid

3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid (PubChem CID 21330537) has the molecular formula C20H32NO5P and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid.

Molecular Properties

Compound Name3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid
PubChem CID21330537
Molecular FormulaC20H32NO5P
Molecular Weight397.45 g/mol
Exact Mass397.20
IUPAC Name3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid
SMILESO=P(O)(O)O.Oc1cccc(C23CCCC2CN(CC2CCC2)CCC3)c1
InChIInChI=1S/C20H29NO.H3O4P/c22-19-9-2-7-17(13-19)20-10-3-8-18(20)15-21(12-4-11-20)14-16-5-1-6-16;1-5(2,3)4/h2,7,9,13,16,18,22H,1,3-6,8,10-12,14-15H2;(H3,1,2,3,4)
InChIKeyDAULYEKOPWYLPO-UHFFFAOYSA-N
XLogP3.40
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol
CID 21330576
(4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol
CID 22818575
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide
CID 173446342
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
N-[(6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
CID 70336222
3-[1-(cyclopentylmethyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 15670123
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid?
The IUPAC name of 3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid (CID 21330537) is 3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid.
What is the SMILES notation for 3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid?
The canonical SMILES for 3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid is O=P(O)(O)O.Oc1cccc(C23CCCC2CN(CC2CCC2)CCC3)c1.
What is the InChIKey of 3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid?
The InChIKey is DAULYEKOPWYLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO.H3O4P/c22-19-9-2-7-17(13-19)20-10-3-8-18(20)15-21(12-4-11-20)14-16-5-1-6-16;1-5(2,3)4/h2,7,9,13,16,18,22H,1,3-6,8,10-12,14-15H2;(H3,1,2,3,4).
What are the key properties of 3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid?
3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid has a molecular weight of 397.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid is sourced from PubChem (CID 21330537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).