N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C35H39ClN6O4 — CID 76732502

IUPACN-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)C3Cc4ccccc4CN3)CC2)C1=O
InChIInChI=1S/C35H39ClN6O4/c1-37-31(43)22-41-23-42(28-9-3-2-4-10-28)35(34(41)46)15-17-40(18-16-35)33(45)30(19-24-11-13-27(36)14-12-24)39-32(44)29-20-25-7-5-6-8-26(25)21-38-29/h2-14,29-30,38H,15-23H2,1H3,(H,37,43)(H,39,44)
InChIKeyOEFDBARIAPUUGN-UHFFFAOYSA-N
MW643.19 g/mol
LogP2.50
Rot. Bonds8

About N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 76732502) has the molecular formula C35H39ClN6O4 and a molecular weight of 643.19 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID76732502
Molecular FormulaC35H39ClN6O4
Molecular Weight643.19 g/mol
Exact Mass642.27
IUPAC NameN-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)C3Cc4ccccc4CN3)CC2)C1=O
InChIInChI=1S/C35H39ClN6O4/c1-37-31(43)22-41-23-42(28-9-3-2-4-10-28)35(34(41)46)15-17-40(18-16-35)33(45)30(19-24-11-13-27(36)14-12-24)39-32(44)29-20-25-7-5-6-8-26(25)21-38-29/h2-14,29-30,38H,15-23H2,1H3,(H,37,43)(H,39,44)
InChIKeyOEFDBARIAPUUGN-UHFFFAOYSA-N
XLogP2.50
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.19
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 45254738
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58357872
N-[(2R)-3-(4-chlorophenyl)-1-[3-[2-[formyl(methyl)amino]ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;ethane
CID 143966300
(3R)-N-[(2R)-1-[3-[2-(benzylamino)-2-oxoethyl]-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58357899
(3R)-N-[(1S)-1-(4-chlorophenyl)-2-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58357908
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[3-(2-methoxy-2-oxoethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143966303
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[3-(2-methoxy-2-oxoethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 143966302
(3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(3-methanimidoylphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 143966286
tert-butyl 3-[[3-(4-chlorophenyl)-1-[3-(2-hydroxyethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76732423
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 59875579
N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetamide
CID 58357941
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 59875577

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 76732502) is N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)C3Cc4ccccc4CN3)CC2)C1=O.
What is the InChIKey of N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is OEFDBARIAPUUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN6O4/c1-37-31(43)22-41-23-42(28-9-3-2-4-10-28)35(34(41)46)15-17-40(18-16-35)33(45)30(19-24-11-13-27(36)14-12-24)39-32(44)29-20-25-7-5-6-8-26(25)21-38-29/h2-14,29-30,38H,15-23H2,1H3,(H,37,43)(H,39,44).
What are the key properties of N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 643.19 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 76732502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).