(3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one

C30H41N3O3 — CID 155994645

IUPAC(3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCN1CCCCCCCN(C(=O)c2cccc(N(C)C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C30H41N3O3/c1-31(2)24-15-13-14-23(22-24)29(34)33-21-12-6-4-5-11-20-32(3)30(35)25-16-7-9-18-27(25)36-28-19-10-8-17-26(28)33/h7,9,13-16,18,22,26,28H,4-6,8,10-12,17,19-21H2,1-3H3/t26-,28+/m1/s1
InChIKeyUXEDJMLLGLJAPU-IAPPQJPRSA-N
MW491.68 g/mol
LogP5.62
Rot. Bonds2

About (3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one

(3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (PubChem CID 155994645) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is (3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one.

Molecular Properties

Compound Name(3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
PubChem CID155994645
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name(3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCN1CCCCCCCN(C(=O)c2cccc(N(C)C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C30H41N3O3/c1-31(2)24-15-13-14-23(22-24)29(34)33-21-12-6-4-5-11-20-32(3)30(35)25-16-7-9-18-27(25)36-28-19-10-8-17-26(28)33/h7,9,13-16,18,22,26,28H,4-6,8,10-12,17,19-21H2,1-3H3/t26-,28+/m1/s1
InChIKeyUXEDJMLLGLJAPU-IAPPQJPRSA-N
XLogP5.62
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one with MolForge

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Related Compounds

(3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133079190
(3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 155994553
(3S,8R)-9-(4-tert-butylbenzoyl)-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069886
(3S,8R)-16-methyl-9-(2-methylbenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133077789
(3S,8R)-9-(cyclohexanecarbonyl)-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133077967
(3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 155994630
(3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
CID 155994407
(3S,8R)-9-(3,3-dimethylbutanoyl)-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133079382
(3S,8R)-9-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133077805
(3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 155994548
(3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133078218
(3S,8R)-14-methyl-9-(2-phenylbutanoyl)-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133071974

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The IUPAC name of (3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (CID 155994645) is (3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one.
What is the SMILES notation for (3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The canonical SMILES for (3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is CN1CCCCCCCN(C(=O)c2cccc(N(C)C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The InChIKey is UXEDJMLLGLJAPU-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-31(2)24-15-13-14-23(22-24)29(34)33-21-12-6-4-5-11-20-32(3)30(35)25-16-7-9-18-27(25)36-28-19-10-8-17-26(28)33/h7,9,13-16,18,22,26,28H,4-6,8,10-12,17,19-21H2,1-3H3/t26-,28+/m1/s1.
What are the key properties of (3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
(3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one has a molecular weight of 491.68 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is sourced from PubChem (CID 155994645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).