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

C40H46Cl2N6O4 — CID 58357898

IUPAC(3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(CN1CN(c2ccccc2)C2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1=O)NC1CCCCC1
InChIInChI=1S/C40H46Cl2N6O4/c41-30-16-15-28(33(42)23-30)22-35(45-37(50)34-21-27-9-7-8-10-29(27)24-43-34)38(51)46-19-17-40(18-20-46)39(52)47(26-48(40)32-13-5-2-6-14-32)25-36(49)44-31-11-3-1-4-12-31/h2,5-10,13-16,23,31,34-35,43H,1,3-4,11-12,17-22,24-26H2,(H,44,49)(H,45,50)/t34-,35-/m1/s1
InChIKeyWLEJKFPRQDDIFT-VSJLXWSYSA-N
MW745.75 g/mol
LogP4.85
Rot. Bonds9

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

(3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 58357898) has the molecular formula C40H46Cl2N6O4 and a molecular weight of 745.75 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID58357898
Molecular FormulaC40H46Cl2N6O4
Molecular Weight745.75 g/mol
Exact Mass744.30
IUPAC Name(3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(CN1CN(c2ccccc2)C2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1=O)NC1CCCCC1
InChIInChI=1S/C40H46Cl2N6O4/c41-30-16-15-28(33(42)23-30)22-35(45-37(50)34-21-27-9-7-8-10-29(27)24-43-34)38(51)46-19-17-40(18-20-46)39(52)47(26-48(40)32-13-5-2-6-14-32)25-36(49)44-31-11-3-1-4-12-31/h2,5-10,13-16,23,31,34-35,43H,1,3-4,11-12,17-22,24-26H2,(H,44,49)(H,45,50)/t34-,35-/m1/s1
InChIKeyWLEJKFPRQDDIFT-VSJLXWSYSA-N
XLogP4.85
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.75
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 58357898) is (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1=O)NC1CCCCC1.
What is the InChIKey of (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is WLEJKFPRQDDIFT-VSJLXWSYSA-N. The full InChI is InChI=1S/C40H46Cl2N6O4/c41-30-16-15-28(33(42)23-30)22-35(45-37(50)34-21-27-9-7-8-10-29(27)24-43-34)38(51)46-19-17-40(18-20-46)39(52)47(26-48(40)32-13-5-2-6-14-32)25-36(49)44-31-11-3-1-4-12-31/h2,5-10,13-16,23,31,34-35,43H,1,3-4,11-12,17-22,24-26H2,(H,44,49)(H,45,50)/t34-,35-/m1/s1.
What are the key properties of (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 745.75 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-1-[3-[2-(cyclohexylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 58357898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).