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

C37H57NO — CID 145443042

IUPACN-[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
SMILESC#Cc1ccc(C(C)N(C)C(=C)C2CCC3C4CCC5CC(COCC)CCC5C4CCC23C)cc1.CCC
InChIInChI=1S/C34H49NO.C3H8/c1-7-25-9-12-27(13-10-25)23(3)35(6)24(4)32-17-18-33-31-16-14-28-21-26(22-36-8-2)11-15-29(28)30(31)19-20-34(32,33)5;1-3-2/h1,9-10,12-13,23,26,28-33H,4,8,11,14-22H2,2-3,5-6H3;3H2,1-2H3
InChIKeyAVCQZGZPYATEKM-UHFFFAOYSA-N
MW531.87 g/mol
LogP9.51
Rot. Bonds7

About 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

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 (PubChem CID 145443042) has the molecular formula C37H57NO and a molecular weight of 531.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID145443042
Molecular FormulaC37H57NO
Molecular Weight531.87 g/mol
Exact Mass531.44
IUPAC NameN-[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
SMILESC#Cc1ccc(C(C)N(C)C(=C)C2CCC3C4CCC5CC(COCC)CCC5C4CCC23C)cc1.CCC
InChIInChI=1S/C34H49NO.C3H8/c1-7-25-9-12-27(13-10-25)23(3)35(6)24(4)32-17-18-33-31-16-14-28-21-26(22-36-8-2)11-15-29(28)30(31)19-20-34(32,33)5;1-3-2/h1,9-10,12-13,23,26,28-33H,4,8,11,14-22H2,2-3,5-6H3;3H2,1-2H3
InChIKeyAVCQZGZPYATEKM-UHFFFAOYSA-N
XLogP9.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.87
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
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
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
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
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
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
2-[(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]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonitrile
CID 174138074
N-[(1R)-1-[(1S,4bR,6aR,8S,10aS,12aS)-8-(ethoxymethyl)-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethyl]-2,4-difluorobenzamide
CID 163910761
(1R)-1-[(3S,5R,8R,9R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylethyl]ethanamine
CID 174138485
17-but-1-en-2-yl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;ethene;1-ethyl-1-methylhydrazine;methanamine;3-methylbut-1-ene
CID 154649677
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155350027

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1ccc(C(C)N(C)C(=C)C2CCC3C4CCC5CC(COCC)CCC5C4CCC23C)cc1.CCC.
What is the InChIKey of 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?
The InChIKey is AVCQZGZPYATEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO.C3H8/c1-7-25-9-12-27(13-10-25)23(3)35(6)24(4)32-17-18-33-31-16-14-28-21-26(22-36-8-2)11-15-29(28)30(31)19-20-34(32,33)5;1-3-2/h1,9-10,12-13,23,26,28-33H,4,8,11,14-22H2,2-3,5-6H3;3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 531.87 g/mol, XLogP of 9.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145443042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).