tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate

C29H37ClN4O4 — CID 157422890

IUPACtert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1cccc(NC(=O)C2(NC(=O)[C@@H]3Cc4ccccc4CN3C)CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C29H37ClN4O4/c1-19-9-8-12-22(24(19)30)31-26(36)29(13-15-34(16-14-29)27(37)38-28(2,3)4)32-25(35)23-17-20-10-6-7-11-21(20)18-33(23)5/h6-12,23H,13-18H2,1-5H3,(H,31,36)(H,32,35)/t23-/m0/s1
InChIKeyNQFVQTUZZOVBQM-QHCPKHFHSA-N
MW541.09 g/mol
LogP4.53
Rot. Bonds4

About tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 157422890) has the molecular formula C29H37ClN4O4 and a molecular weight of 541.09 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID157422890
Molecular FormulaC29H37ClN4O4
Molecular Weight541.09 g/mol
Exact Mass540.25
IUPAC Nametert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1cccc(NC(=O)C2(NC(=O)[C@@H]3Cc4ccccc4CN3C)CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C29H37ClN4O4/c1-19-9-8-12-22(24(19)30)31-26(36)29(13-15-34(16-14-29)27(37)38-28(2,3)4)32-25(35)23-17-20-10-6-7-11-21(20)18-33(23)5/h6-12,23H,13-18H2,1-5H3,(H,31,36)(H,32,35)/t23-/m0/s1
InChIKeyNQFVQTUZZOVBQM-QHCPKHFHSA-N
XLogP4.53
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.09
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
CID 134308127
tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-formamidopiperidine-1-carboxylate;1,2,3,4-tetrahydroisoquinoline
CID 142299579
(3S)-N-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4-chloro-3-methylphenyl)carbamoyl]piperidin-4-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 153278434
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
tert-butyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52774608
tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90040706
2-methyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 58142666
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 177211062
tert-butyl 1-amino-4-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 131664474
tert-butyl 4-hydroxy-2-[(2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 23931436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate (CID 157422890) is tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate is Cc1cccc(NC(=O)C2(NC(=O)[C@@H]3Cc4ccccc4CN3C)CCN(C(=O)OC(C)(C)C)CC2)c1Cl.
What is the InChIKey of tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is NQFVQTUZZOVBQM-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37ClN4O4/c1-19-9-8-12-22(24(19)30)31-26(36)29(13-15-34(16-14-29)27(37)38-28(2,3)4)32-25(35)23-17-20-10-6-7-11-21(20)18-33(23)5/h6-12,23H,13-18H2,1-5H3,(H,31,36)(H,32,35)/t23-/m0/s1.
What are the key properties of tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 541.09 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 157422890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).