N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide

C27H33N3O2 — CID 137382436

IUPACN,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCN(CCC=O)C(=O)c1ccc2c(c1)CCC1C2CCC2(C)C(c3cncnc3)CCC12
InChIInChI=1S/C27H33N3O2/c1-27-11-10-22-21-6-5-19(26(32)30(2)12-3-13-31)14-18(21)4-7-23(22)25(27)9-8-24(27)20-15-28-17-29-16-20/h5-6,13-17,22-25H,3-4,7-12H2,1-2H3
InChIKeyYDDZGHQETDUMGS-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.78
Rot. Bonds5

About N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide

N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 137382436) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound NameN,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide
PubChem CID137382436
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC NameN,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCN(CCC=O)C(=O)c1ccc2c(c1)CCC1C2CCC2(C)C(c3cncnc3)CCC12
InChIInChI=1S/C27H33N3O2/c1-27-11-10-22-21-6-5-19(26(32)30(2)12-3-13-31)14-18(21)4-7-23(22)25(27)9-8-24(27)20-15-28-17-29-16-20/h5-6,13-17,22-25H,3-4,7-12H2,1-2H3
InChIKeyYDDZGHQETDUMGS-UHFFFAOYSA-N
XLogP4.78
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[methyl-(13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonyl)amino]propanoate
CID 137385224
(8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 137370137
3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
CID 71542446
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 5-[methyl-(4-sulfamoylbenzoyl)amino]pentanoate
CID 123713145
(8R,9S,13S,14S)-17-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 53318183
(8S,9S,13S,14S,17S)-13-methyl-17-[4-(trifluoromethyl)phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 101469386
2-[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 175889548
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 156742669
methyl (8R,9S,13S,14S,17S)-17-[acetyl(tert-butyl)amino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate
CID 67804120
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate
CID 11197352

Frequently Asked Questions

What is the IUPAC name of N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide (CID 137382436) is N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide is CN(CCC=O)C(=O)c1ccc2c(c1)CCC1C2CCC2(C)C(c3cncnc3)CCC12.
What is the InChIKey of N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is YDDZGHQETDUMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-27-11-10-22-21-6-5-19(26(32)30(2)12-3-13-31)14-18(21)4-7-23(22)25(27)9-8-24(27)20-15-28-17-29-16-20/h5-6,13-17,22-25H,3-4,7-12H2,1-2H3.
What are the key properties of N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide?
N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,13-dimethyl-N-(3-oxopropyl)-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 137382436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).