[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate

C35H46N4O4 — CID 67872187

IUPAC[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate
SMILESCCCCCCCCC(C)CC(Cc1cc2c(cn1)[nH]c1ccccc12)(OC(N)=O)C(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C35H46N4O4/c1-3-4-5-6-7-9-14-25(2)21-35(43-34(36)42,33(41)38-28(24-40)19-26-15-10-8-11-16-26)22-27-20-30-29-17-12-13-18-31(29)39-32(30)23-37-27/h8,10-13,15-18,20,23,25,28,39-40H,3-7,9,14,19,21-22,24H2,1-2H3,(H2,36,42)(H,38,41)
InChIKeyQQXVAKYMXMGZJH-UHFFFAOYSA-N
MW586.78 g/mol
LogP6.59
Rot. Bonds17

About [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate

[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate (PubChem CID 67872187) has the molecular formula C35H46N4O4 and a molecular weight of 586.78 g/mol. Its IUPAC name is [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate
PubChem CID67872187
Molecular FormulaC35H46N4O4
Molecular Weight586.78 g/mol
Exact Mass586.35
IUPAC Name[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate
SMILESCCCCCCCCC(C)CC(Cc1cc2c(cn1)[nH]c1ccccc12)(OC(N)=O)C(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C35H46N4O4/c1-3-4-5-6-7-9-14-25(2)21-35(43-34(36)42,33(41)38-28(24-40)19-26-15-10-8-11-16-26)22-27-20-30-29-17-12-13-18-31(29)39-32(30)23-37-27/h8,10-13,15-18,20,23,25,28,39-40H,3-7,9,14,19,21-22,24H2,1-2H3,(H2,36,42)(H,38,41)
InChIKeyQQXVAKYMXMGZJH-UHFFFAOYSA-N
XLogP6.59
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4838770
[1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate
CID 67872282
methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 78593166
[1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-decan-2-ylcarbamate
CID 67828397
[2-[(2-chlorocyclohexyl)methyl]-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate
CID 67828385
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-2-methylpentanamide
CID 63261623
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
2-amino-N-octan-2-yl-3-phenylpropanamide
CID 43711429
butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
(2R)-2-amino-N-octan-2-yl-3-phenylpropanamide
CID 78985477

Frequently Asked Questions

What is the IUPAC name of [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate?
The IUPAC name of [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate (CID 67872187) is [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate.
What is the SMILES notation for [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate?
The canonical SMILES for [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate is CCCCCCCCC(C)CC(Cc1cc2c(cn1)[nH]c1ccccc12)(OC(N)=O)C(=O)NC(CO)Cc1ccccc1.
What is the InChIKey of [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate?
The InChIKey is QQXVAKYMXMGZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-3-4-5-6-7-9-14-25(2)21-35(43-34(36)42,33(41)38-28(24-40)19-26-15-10-8-11-16-26)22-27-20-30-29-17-12-13-18-31(29)39-32(30)23-37-27/h8,10-13,15-18,20,23,25,28,39-40H,3-7,9,14,19,21-22,24H2,1-2H3,(H2,36,42)(H,38,41).
What are the key properties of [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate?
[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate has a molecular weight of 586.78 g/mol, XLogP of 6.59, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methyl-1-oxo-2-(9H-pyrido[3,4-b]indol-3-ylmethyl)dodecan-2-yl] carbamate is sourced from PubChem (CID 67872187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).