[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C24H29NO3 — CID 153321281

IUPAC[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@@]3(c4ccccc4)C[C@H]3C2)ccc1OCC(C)(C)O
InChIInChI=1S/C24H29NO3/c1-17-13-18(9-10-21(17)28-16-23(2,3)27)22(26)25-12-11-24(14-20(24)15-25)19-7-5-4-6-8-19/h4-10,13,20,27H,11-12,14-16H2,1-3H3/t20-,24-/m0/s1
InChIKeyTXPNUOAPSKSYJN-RDPSFJRHSA-N
MW379.50 g/mol
LogP3.95
Rot. Bonds5

About [4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone

[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 153321281) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is [4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID153321281
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@@]3(c4ccccc4)C[C@H]3C2)ccc1OCC(C)(C)O
InChIInChI=1S/C24H29NO3/c1-17-13-18(9-10-21(17)28-16-23(2,3)27)22(26)25-12-11-24(14-20(24)15-25)19-7-5-4-6-8-19/h4-10,13,20,27H,11-12,14-16H2,1-3H3/t20-,24-/m0/s1
InChIKeyTXPNUOAPSKSYJN-RDPSFJRHSA-N
XLogP3.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluoro-4-propan-2-yloxyphenyl)-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 87055926
[5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387372
[3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387383
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387293
[7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]methanone;molecular hydrogen
CID 161094301
(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 87055846
[(4aR,8aS)-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138474007
[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(6R)-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 121387349
[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone
CID 138474017
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387486
[3-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-(4-methyl-4-phenylpiperidin-1-yl)methanone
CID 138473789
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387320

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of [4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 153321281) is [4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for [4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for [4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone is Cc1cc(C(=O)N2CC[C@@]3(c4ccccc4)C[C@H]3C2)ccc1OCC(C)(C)O.
What is the InChIKey of [4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is TXPNUOAPSKSYJN-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H29NO3/c1-17-13-18(9-10-21(17)28-16-23(2,3)27)22(26)25-12-11-24(14-20(24)15-25)19-7-5-4-6-8-19/h4-10,13,20,27H,11-12,14-16H2,1-3H3/t20-,24-/m0/s1.
What are the key properties of [4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 379.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 153321281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).