7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

C26H29NO3 — CID 59285601

IUPAC7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2ccc(C(=O)N3CC[C@@](O)(c4ccccc4)[C@@H]4CCCC[C@H]43)cc21
InChIInChI=1S/C26H29NO3/c28-24-12-6-7-18-13-14-19(17-21(18)24)25(29)27-16-15-26(30,20-8-2-1-3-9-20)22-10-4-5-11-23(22)27/h1-3,8-9,13-14,17,22-23,30H,4-7,10-12,15-16H2/t22-,23-,26-/m1/s1
InChIKeyQTBMBYCQYCKYQZ-JQYIIUTOSA-N
MW403.52 g/mol
LogP4.50
Rot. Bonds2

About 7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 59285601) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID59285601
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2ccc(C(=O)N3CC[C@@](O)(c4ccccc4)[C@@H]4CCCC[C@H]43)cc21
InChIInChI=1S/C26H29NO3/c28-24-12-6-7-18-13-14-19(17-21(18)24)25(29)27-16-15-26(30,20-8-2-1-3-9-20)22-10-4-5-11-23(22)27/h1-3,8-9,13-14,17,22-23,30H,4-7,10-12,15-16H2/t22-,23-,26-/m1/s1
InChIKeyQTBMBYCQYCKYQZ-JQYIIUTOSA-N
XLogP4.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (CID 59285601) is 7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2ccc(C(=O)N3CC[C@@](O)(c4ccccc4)[C@@H]4CCCC[C@H]43)cc21.
What is the InChIKey of 7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is QTBMBYCQYCKYQZ-JQYIIUTOSA-N. The full InChI is InChI=1S/C26H29NO3/c28-24-12-6-7-18-13-14-19(17-21(18)24)25(29)27-16-15-26(30,20-8-2-1-3-9-20)22-10-4-5-11-23(22)27/h1-3,8-9,13-14,17,22-23,30H,4-7,10-12,15-16H2/t22-,23-,26-/m1/s1.
What are the key properties of 7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 403.52 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 59285601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).