(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

C39H45ClN6O4 — CID 58357908

IUPAC(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
SMILESO=C(CN1CN(c2ccccc2)C2(CCN(C(=O)[C@@H](NC(=O)[C@H]3Cc4ccccc4CN3)c3ccc(Cl)cc3)CC2)C1=O)NC1CCCCC1
InChIInChI=1S/C39H45ClN6O4/c40-30-17-15-27(16-18-30)35(43-36(48)33-23-28-9-7-8-10-29(28)24-41-33)37(49)44-21-19-39(20-22-44)38(50)45(26-46(39)32-13-5-2-6-14-32)25-34(47)42-31-11-3-1-4-12-31/h2,5-10,13-18,31,33,35,41H,1,3-4,11-12,19-26H2,(H,42,47)(H,43,48)/t33-,35+/m1/s1
InChIKeyNNZWIFYSURNLDZ-OQBISYOISA-N
MW697.28 g/mol
LogP4.33
Rot. Bonds8

About (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

(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 (PubChem CID 58357908) has the molecular formula C39H45ClN6O4 and a molecular weight of 697.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58357908
Molecular FormulaC39H45ClN6O4
Molecular Weight697.28 g/mol
Exact Mass696.32
IUPAC Name(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
SMILESO=C(CN1CN(c2ccccc2)C2(CCN(C(=O)[C@@H](NC(=O)[C@H]3Cc4ccccc4CN3)c3ccc(Cl)cc3)CC2)C1=O)NC1CCCCC1
InChIInChI=1S/C39H45ClN6O4/c40-30-17-15-27(16-18-30)35(43-36(48)33-23-28-9-7-8-10-29(28)24-41-33)37(49)44-21-19-39(20-22-44)38(50)45(26-46(39)32-13-5-2-6-14-32)25-34(47)42-31-11-3-1-4-12-31/h2,5-10,13-18,31,33,35,41H,1,3-4,11-12,19-26H2,(H,42,47)(H,43,48)/t33-,35+/m1/s1
InChIKeyNNZWIFYSURNLDZ-OQBISYOISA-N
XLogP4.33
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.28
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)[C@@H](NC(=O)[C@H]3Cc4ccccc4CN3)c3ccc(Cl)cc3)CC2)C1=O)NC1CCCCC1.
What is the InChIKey of (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?
The InChIKey is NNZWIFYSURNLDZ-OQBISYOISA-N. The full InChI is InChI=1S/C39H45ClN6O4/c40-30-17-15-27(16-18-30)35(43-36(48)33-23-28-9-7-8-10-29(28)24-41-33)37(49)44-21-19-39(20-22-44)38(50)45(26-46(39)32-13-5-2-6-14-32)25-34(47)42-31-11-3-1-4-12-31/h2,5-10,13-18,31,33,35,41H,1,3-4,11-12,19-26H2,(H,42,47)(H,43,48)/t33-,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 697.28 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58357908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).