[(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

C24H29NO6 — CID 121387293

IUPAC[(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
SMILESCOc1cc(C(=O)N2CC[C@]3(c4ccccc4)OCOC3C2)ccc1OCC(C)(C)O
InChIInChI=1S/C24H29NO6/c1-23(2,27)15-29-19-10-9-17(13-20(19)28-3)22(26)25-12-11-24(18-7-5-4-6-8-18)21(14-25)30-16-31-24/h4-10,13,21,27H,11-12,14-16H2,1-3H3/t21?,24-/m1/s1
InChIKeyGLVYSVCZHVRVCX-MQNHUJCZSA-N
MW427.50 g/mol
LogP2.96
Rot. Bonds6

About [(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

[(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 (PubChem CID 121387293) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID121387293
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name[(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
SMILESCOc1cc(C(=O)N2CC[C@]3(c4ccccc4)OCOC3C2)ccc1OCC(C)(C)O
InChIInChI=1S/C24H29NO6/c1-23(2,27)15-29-19-10-9-17(13-20(19)28-3)22(26)25-12-11-24(18-7-5-4-6-8-18)21(14-25)30-16-31-24/h4-10,13,21,27H,11-12,14-16H2,1-3H3/t21?,24-/m1/s1
InChIKeyGLVYSVCZHVRVCX-MQNHUJCZSA-N
XLogP2.96
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
(7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone
CID 121387635
[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
[(7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387471
[(7aS)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387314
[7a-(3-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone
CID 121387573
[(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone
CID 121387464
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone
CID 121387727
[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone
CID 138473969
[(3aR,7aR)-7a-(6-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138473963
[(3aR,7aR)-7a-(4-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone;molecular hydrogen
CID 158179995
[(3aR,7aR)-7a-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 153321324

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(C(=O)N2CC[C@]3(c4ccccc4)OCOC3C2)ccc1OCC(C)(C)O.
What is the InChIKey of [(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?
The InChIKey is GLVYSVCZHVRVCX-MQNHUJCZSA-N. The full InChI is InChI=1S/C24H29NO6/c1-23(2,27)15-29-19-10-9-17(13-20(19)28-3)22(26)25-12-11-24(18-7-5-4-6-8-18)21(14-25)30-16-31-24/h4-10,13,21,27H,11-12,14-16H2,1-3H3/t21?,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 427.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 121387293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).