(3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C27H33ClN4O2 — CID 52994169

IUPAC(3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C27H32N4O2.ClH/c32-26(24-14-18-8-4-5-9-19(18)16-29-24)31-25(27(33)30-21-10-2-1-3-11-21)15-20-17-28-23-13-7-6-12-22(20)23;/h4-9,12-13,17,21,24-25,28-29H,1-3,10-11,14-16H2,(H,30,33)(H,31,32);1H/t24-,25-;/m0./s1
InChIKeyNHKHNLDENFIJAK-DKIIUIKKSA-N
MW481.04 g/mol
LogP3.78
Rot. Bonds6

About (3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

(3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 52994169) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID52994169
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC Name(3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C27H32N4O2.ClH/c32-26(24-14-18-8-4-5-9-19(18)16-29-24)31-25(27(33)30-21-10-2-1-3-11-21)15-20-17-28-23-13-7-6-12-22(20)23;/h4-9,12-13,17,21,24-25,28-29H,1-3,10-11,14-16H2,(H,30,33)(H,31,32);1H/t24-,25-;/m0./s1
InChIKeyNHKHNLDENFIJAK-DKIIUIKKSA-N
XLogP3.78
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4967053
(3S)-N-[(2R)-1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44668197
(3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 27512416
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966856
(3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994170
N-[1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966001
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
CID 3110641
(3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667214
(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7633446
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 26001788
phenyl N-[1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3136694

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 52994169) is (3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is Cl.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is NHKHNLDENFIJAK-DKIIUIKKSA-N. The full InChI is InChI=1S/C27H32N4O2.ClH/c32-26(24-14-18-8-4-5-9-19(18)16-29-24)31-25(27(33)30-21-10-2-1-3-11-21)15-20-17-28-23-13-7-6-12-22(20)23;/h4-9,12-13,17,21,24-25,28-29H,1-3,10-11,14-16H2,(H,30,33)(H,31,32);1H/t24-,25-;/m0./s1.
What are the key properties of (3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
(3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 481.04 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 52994169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).