17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

C30H41ClN2O — CID 167510347

IUPAC17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC12CCC3C(C(O)CC4CCCCC43C)C1CCC2CCCc1ncc2cccc(Cl)c2n1
InChIInChI=1S/C30H41ClN2O/c1-29-15-4-3-8-21(29)17-25(34)27-22-13-12-20(30(22,2)16-14-23(27)29)9-6-11-26-32-18-19-7-5-10-24(31)28(19)33-26/h5,7,10,18,20-23,25,27,34H,3-4,6,8-9,11-17H2,1-2H3
InChIKeyMFDUHHJINWUPPM-UHFFFAOYSA-N
MW481.12 g/mol
LogP7.63
Rot. Bonds4

About 17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 167510347) has the molecular formula C30H41ClN2O and a molecular weight of 481.12 g/mol. Its IUPAC name is 17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

Compound Name17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
PubChem CID167510347
Molecular FormulaC30H41ClN2O
Molecular Weight481.12 g/mol
Exact Mass480.29
IUPAC Name17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC12CCC3C(C(O)CC4CCCCC43C)C1CCC2CCCc1ncc2cccc(Cl)c2n1
InChIInChI=1S/C30H41ClN2O/c1-29-15-4-3-8-21(29)17-25(34)27-22-13-12-20(30(22,2)16-14-23(27)29)9-6-11-26-32-18-19-7-5-10-24(31)28(19)33-26/h5,7,10,18,20-23,25,27,34H,3-4,6,8-9,11-17H2,1-2H3
InChIKeyMFDUHHJINWUPPM-UHFFFAOYSA-N
XLogP7.63
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.12
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol 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

17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 167510340
2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-5-methyl-3,1-benzoxazin-4-one
CID 167509873
ethanol;17-(6-hydroxyhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 144967343
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]pyrido[3,4-d][1,3]oxazin-4-one
CID 167509938
7-fluoro-2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3H-quinazolin-4-one
CID 167510492
2-[4-[(8S,9R,13R,17S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]ethanesulfonic acid
CID 121245681
2-[3-[(3R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-8-methyl-3H-quinazolin-4-one
CID 167510436
1-(4-tert-butylphenyl)sulfinyl-3-[3-[(17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea
CID 130382815
(3R,5S,7R,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-quinazolin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 170259810
3-(8-chloroquinazolin-2-yl)propan-1-amine
CID 105478668
(5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 12724566

Frequently Asked Questions

What is the IUPAC name of 17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The IUPAC name of 17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 167510347) is 17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.
What is the SMILES notation for 17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The canonical SMILES for 17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is CC12CCC3C(C(O)CC4CCCCC43C)C1CCC2CCCc1ncc2cccc(Cl)c2n1.
What is the InChIKey of 17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The InChIKey is MFDUHHJINWUPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN2O/c1-29-15-4-3-8-21(29)17-25(34)27-22-13-12-20(30(22,2)16-14-23(27)29)9-6-11-26-32-18-19-7-5-10-24(31)28(19)33-26/h5,7,10,18,20-23,25,27,34H,3-4,6,8-9,11-17H2,1-2H3.
What are the key properties of 17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 481.12 g/mol, XLogP of 7.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(8-chloroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 167510347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).