N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide

C29H44N4O2 — CID 41168378

IUPACN-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)CC1
InChIInChI=1S/C29H44N4O2/c1-20-9-11-23(12-10-20)28(34)32-27(16-24-17-31-26-8-5-4-7-25(24)26)29(35)30-13-6-14-33-18-21(2)15-22(3)19-33/h4-5,7-8,17,20-23,27,31H,6,9-16,18-19H2,1-3H3,(H,30,35)(H,32,34)/t20?,21-,22-,23?,27+/m0/s1
InChIKeyOKTCAOHXJYGKFK-VLASMUNGSA-N
MW480.70 g/mol
LogP4.51
Rot. Bonds9

About N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 41168378) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 g/mol. Its IUPAC name is N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID41168378
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
IUPAC NameN-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)CC1
InChIInChI=1S/C29H44N4O2/c1-20-9-11-23(12-10-20)28(34)32-27(16-24-17-31-26-8-5-4-7-25(24)26)29(35)30-13-6-14-33-18-21(2)15-22(3)19-33/h4-5,7-8,17,20-23,27,31H,6,9-16,18-19H2,1-3H3,(H,30,35)(H,32,34)/t20?,21-,22-,23?,27+/m0/s1
InChIKeyOKTCAOHXJYGKFK-VLASMUNGSA-N
XLogP4.51
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637610
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637586
N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637587
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 102458353
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 25198835
N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 111433482
2-[4-(cyclopropanecarbonylamino)butanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 119201623
N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide
CID 69323257
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate
CID 10622537
2-chloro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pentylamino)propan-2-yl]benzamide
CID 2099194

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 41168378) is N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide is CC1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)CC1.
What is the InChIKey of N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is OKTCAOHXJYGKFK-VLASMUNGSA-N. The full InChI is InChI=1S/C29H44N4O2/c1-20-9-11-23(12-10-20)28(34)32-27(16-24-17-31-26-8-5-4-7-25(24)26)29(35)30-13-6-14-33-18-21(2)15-22(3)19-33/h4-5,7-8,17,20-23,27,31H,6,9-16,18-19H2,1-3H3,(H,30,35)(H,32,34)/t20?,21-,22-,23?,27+/m0/s1.
What are the key properties of N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 480.70 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 41168378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).