2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C29H40ClN3O2 — CID 144797408

IUPAC2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOCC12CCC(C)CC1CCC1C2CCC2(C)C1CC[C@@H]2C(=O)Cn1cc2ncc(Cl)cc2n1
InChIInChI=1S/C29H40ClN3O2/c1-18-8-11-29(17-35-3)19(12-18)4-5-21-22-6-7-24(28(22,2)10-9-23(21)29)27(34)16-33-15-26-25(32-33)13-20(30)14-31-26/h13-15,18-19,21-24H,4-12,16-17H2,1-3H3/t18?,19?,21?,22?,23?,24-,28?,29?/m1/s1
InChIKeyAKJAHKWBZLVYGP-DCVQAJDSSA-N
MW498.11 g/mol
LogP6.58
Rot. Bonds5

About 2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 144797408) has the molecular formula C29H40ClN3O2 and a molecular weight of 498.11 g/mol. Its IUPAC name is 2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID144797408
Molecular FormulaC29H40ClN3O2
Molecular Weight498.11 g/mol
Exact Mass497.28
IUPAC Name2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOCC12CCC(C)CC1CCC1C2CCC2(C)C1CC[C@@H]2C(=O)Cn1cc2ncc(Cl)cc2n1
InChIInChI=1S/C29H40ClN3O2/c1-18-8-11-29(17-35-3)19(12-18)4-5-21-22-6-7-24(28(22,2)10-9-23(21)29)27(34)16-33-15-26-25(32-33)13-20(30)14-31-26/h13-15,18-19,21-24H,4-12,16-17H2,1-3H3/t18?,19?,21?,22?,23?,24-,28?,29?/m1/s1
InChIKeyAKJAHKWBZLVYGP-DCVQAJDSSA-N
XLogP6.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.11
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

ethane;1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyrazin-2-ylethanone
CID 144797388
2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 145142707
2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 138662271
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 145142726
ethane;1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone
CID 145142681
1-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-phosphanylbenzotriazol-2-yl)ethanone
CID 155236552
2-(6-chloroindazol-1-yl)-1-[(3S,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 144797624
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyrazin-1-ylethanone
CID 144797617
1-[(3S,5R,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 130378554
2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145065306
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 138660943
2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155236488

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 144797408) is 2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COCC12CCC(C)CC1CCC1C2CCC2(C)C1CC[C@@H]2C(=O)Cn1cc2ncc(Cl)cc2n1.
What is the InChIKey of 2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is AKJAHKWBZLVYGP-DCVQAJDSSA-N. The full InChI is InChI=1S/C29H40ClN3O2/c1-18-8-11-29(17-35-3)19(12-18)4-5-21-22-6-7-24(28(22,2)10-9-23(21)29)27(34)16-33-15-26-25(32-33)13-20(30)14-31-26/h13-15,18-19,21-24H,4-12,16-17H2,1-3H3/t18?,19?,21?,22?,23?,24-,28?,29?/m1/s1.
What are the key properties of 2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 498.11 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyrazolo[4,3-b]pyridin-2-yl)-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 144797408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).