ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate

C19H29N3O3 — CID 167827154

IUPACethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)[C@@H]1Cc2ccccc2CN1)CC(C)C
InChIInChI=1S/C19H29N3O3/c1-4-25-19(24)22-16(9-13(2)3)12-21-18(23)17-10-14-7-5-6-8-15(14)11-20-17/h5-8,13,16-17,20H,4,9-12H2,1-3H3,(H,21,23)(H,22,24)/t16?,17-/m0/s1
InChIKeyMWZDPBWUSUHGJB-DJNXLDHESA-N
MW347.46 g/mol
LogP1.98
Rot. Bonds7

About ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate

ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate (PubChem CID 167827154) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate
PubChem CID167827154
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nameethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)[C@@H]1Cc2ccccc2CN1)CC(C)C
InChIInChI=1S/C19H29N3O3/c1-4-25-19(24)22-16(9-13(2)3)12-21-18(23)17-10-14-7-5-6-8-15(14)11-20-17/h5-8,13,16-17,20H,4,9-12H2,1-3H3,(H,21,23)(H,22,24)/t16?,17-/m0/s1
InChIKeyMWZDPBWUSUHGJB-DJNXLDHESA-N
XLogP1.98
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate with MolForge

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Related Compounds

(3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896691
(3R)-N-(2-ethylbutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104874033
ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
CID 104896592
(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113492215
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113466541
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7632058
3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid
CID 65224076
(3R)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 125150413
N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106047759
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate?
The IUPAC name of ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate (CID 167827154) is ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)[C@@H]1Cc2ccccc2CN1)CC(C)C.
What is the InChIKey of ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate?
The InChIKey is MWZDPBWUSUHGJB-DJNXLDHESA-N. The full InChI is InChI=1S/C19H29N3O3/c1-4-25-19(24)22-16(9-13(2)3)12-21-18(23)17-10-14-7-5-6-8-15(14)11-20-17/h5-8,13,16-17,20H,4,9-12H2,1-3H3,(H,21,23)(H,22,24)/t16?,17-/m0/s1.
What are the key properties of ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate?
ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate has a molecular weight of 347.46 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methyl-1-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 167827154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).