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

C30H44N4O3 — CID 133079540

IUPAC(3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCCCN1CCCCCCCN(C(=O)c2ccnn2CCC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C30H44N4O3/c1-3-20-32-22-12-6-5-7-13-23-33(30(36)26-18-19-31-34(26)21-4-2)25-15-9-11-17-28(25)37-27-16-10-8-14-24(27)29(32)35/h8,10,14,16,18-19,25,28H,3-7,9,11-13,15,17,20-23H2,1-2H3/t25-,28+/m1/s1
InChIKeyVPRMLLSJZOIINC-NAKRPHOHSA-N
MW508.71 g/mol
LogP5.94
Rot. Bonds5

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

(3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (PubChem CID 133079540) has the molecular formula C30H44N4O3 and a molecular weight of 508.71 g/mol. Its IUPAC name is (3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one.

Molecular Properties

Compound Name(3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
PubChem CID133079540
Molecular FormulaC30H44N4O3
Molecular Weight508.71 g/mol
Exact Mass508.34
IUPAC Name(3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCCCN1CCCCCCCN(C(=O)c2ccnn2CCC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C30H44N4O3/c1-3-20-32-22-12-6-5-7-13-23-33(30(36)26-18-19-31-34(26)21-4-2)25-15-9-11-17-28(25)37-27-16-10-8-14-24(27)29(32)35/h8,10,14,16,18-19,25,28H,3-7,9,11-13,15,17,20-23H2,1-2H3/t25-,28+/m1/s1
InChIKeyVPRMLLSJZOIINC-NAKRPHOHSA-N
XLogP5.94
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,8R)-16-propyl-9-(pyrimidine-2-carbonyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078085
(3S,8R)-16-propyl-9-(pyrimidine-4-carbonyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078279
(3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078317
(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)-9-pentanoyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133066964
(3S,8R)-9-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133077826
(3S,8R)-9-(2-imidazol-1-ylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078301
(3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070016
(3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 155994250
(3S,8R)-9-(2,6-difluorobenzoyl)-14-ethyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069847
(3S,8R)-9-(2-bromobenzoyl)-14-ethyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069903
(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

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The IUPAC name of (3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (CID 133079540) is (3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-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)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The canonical SMILES for (3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is CCCN1CCCCCCCN(C(=O)c2ccnn2CCC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The InChIKey is VPRMLLSJZOIINC-NAKRPHOHSA-N. The full InChI is InChI=1S/C30H44N4O3/c1-3-20-32-22-12-6-5-7-13-23-33(30(36)26-18-19-31-34(26)21-4-2)25-15-9-11-17-28(25)37-27-16-10-8-14-24(27)29(32)35/h8,10,14,16,18-19,25,28H,3-7,9,11-13,15,17,20-23H2,1-2H3/t25-,28+/m1/s1.
What are the key properties of (3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
(3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one has a molecular weight of 508.71 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is sourced from PubChem (CID 133079540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).