N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide

C32H53N3O — CID 168883216

IUPACN-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide
SMILESC/C(=N\CC(=O)N(C)CC1CCCCN1C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H53N3O/c1-22-14-16-31(3)24(19-22)10-11-26-28-13-12-27(32(28,4)17-15-29(26)31)23(2)33-20-30(36)35(6)21-25-9-7-8-18-34(25)5/h19,22,25-29H,7-18,20-21H2,1-6H3/b33-23+/t22-,25?,26-,27+,28-,29-,31-,32+/m0/s1
InChIKeyIRMWNJHIFHPCIL-LQQLSTSESA-N
MW495.80 g/mol
LogP6.61
Rot. Bonds5

About N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide

N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide (PubChem CID 168883216) has the molecular formula C32H53N3O and a molecular weight of 495.80 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide
PubChem CID168883216
Molecular FormulaC32H53N3O
Molecular Weight495.80 g/mol
Exact Mass495.42
IUPAC NameN-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide
SMILESC/C(=N\CC(=O)N(C)CC1CCCCN1C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H53N3O/c1-22-14-16-31(3)24(19-22)10-11-26-28-13-12-27(32(28,4)17-15-29(26)31)23(2)33-20-30(36)35(6)21-25-9-7-8-18-34(25)5/h19,22,25-29H,7-18,20-21H2,1-6H3/b33-23+/t22-,25?,26-,27+,28-,29-,31-,32+/m0/s1
InChIKeyIRMWNJHIFHPCIL-LQQLSTSESA-N
XLogP6.61
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.80
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide?
The IUPAC name of N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide (CID 168883216) is N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide.
What is the SMILES notation for N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide?
The canonical SMILES for N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide is C/C(=N\CC(=O)N(C)CC1CCCCN1C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide?
The InChIKey is IRMWNJHIFHPCIL-LQQLSTSESA-N. The full InChI is InChI=1S/C32H53N3O/c1-22-14-16-31(3)24(19-22)10-11-26-28-13-12-27(32(28,4)17-15-29(26)31)23(2)33-20-30(36)35(6)21-25-9-7-8-18-34(25)5/h19,22,25-29H,7-18,20-21H2,1-6H3/b33-23+/t22-,25?,26-,27+,28-,29-,31-,32+/m0/s1.
What are the key properties of N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide?
N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide has a molecular weight of 495.80 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide is sourced from PubChem (CID 168883216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).