N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide

C27H38N4O2 — CID 166909919

IUPACN-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCOCC1CCC2C(CCC3C2CCC2(C)C(C(=O)Nc4ccnc(C#N)n4)CCC32)C1
InChIInChI=1S/C27H38N4O2/c1-3-33-16-17-4-6-19-18(14-17)5-7-21-20(19)10-12-27(2)22(21)8-9-23(27)26(32)31-24-11-13-29-25(15-28)30-24/h11,13,17-23H,3-10,12,14,16H2,1-2H3,(H,29,30,31,32)
InChIKeyAYAFSQYZALRWLT-UHFFFAOYSA-N
MW450.63 g/mol
LogP5.21
Rot. Bonds5

About N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide

N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 166909919) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID166909919
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC NameN-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCOCC1CCC2C(CCC3C2CCC2(C)C(C(=O)Nc4ccnc(C#N)n4)CCC32)C1
InChIInChI=1S/C27H38N4O2/c1-3-33-16-17-4-6-19-18(14-17)5-7-21-20(19)10-12-27(2)22(21)8-9-23(27)26(32)31-24-11-13-29-25(15-28)30-24/h11,13,17-23H,3-10,12,14,16H2,1-2H3,(H,29,30,31,32)
InChIKeyAYAFSQYZALRWLT-UHFFFAOYSA-N
XLogP5.21
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

N-(2-cyanopyrimidin-4-yl)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 166909909
N-(5-cyanopyrazin-2-yl)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 166909913
ethane;(8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 145443019
(17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 145443127
N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
CID 174138031
4-[[(3S,5R,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methylamino]-3-methylbenzonitrile
CID 174138369
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-N-(6-methylpyrazin-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 166036304
(3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 166036301
N-[1-[3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethenyl]-1-(4-ethynylphenyl)-N-methylethanamine;propane
CID 145443042
N-benzyl-1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-amine
CID 170288234
3-[[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile
CID 174138374
(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-N-(6-methyl-2-pyridinyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 151351927

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 166909919) is N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is CCOCC1CCC2C(CCC3C2CCC2(C)C(C(=O)Nc4ccnc(C#N)n4)CCC32)C1.
What is the InChIKey of N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is AYAFSQYZALRWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-3-33-16-17-4-6-19-18(14-17)5-7-21-20(19)10-12-27(2)22(21)8-9-23(27)26(32)31-24-11-13-29-25(15-28)30-24/h11,13,17-23H,3-10,12,14,16H2,1-2H3,(H,29,30,31,32).
What are the key properties of N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 166909919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).