(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

C41H42Cl2N6O4 — CID 45254738

About (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

(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 (PubChem CID 45254738) has the molecular formula C41H42Cl2N6O4 and a molecular weight of 753.73 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 45254738
• Molecular Formula: C41H42Cl2N6O4
• Molecular Weight: 753.73 g/mol
• Exact Mass: 752.26
• IUPAC Name: (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
• SMILES: O=C(CN1CN(c2ccc(Cl)cc2)C2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1=O)NCc1ccccc1
• InChI: InChI=1S/C41H42Cl2N6O4/c42-32-12-10-28(11-13-32)22-36(46-38(51)35-23-30-8-4-5-9-31(30)25-44-35)39(52)47-20-18-41(19-21-47)40(53)48(27-49(41)34-16-14-33(43)15-17-34)26-37(50)45-24-29-6-2-1-3-7-29/h1-17,35-36,44H,18-27H2,(H,45,50)(H,46,51)/t35-,36-/m1/s1
• InChIKey: RIVNBKWTQGTQBS-LQFQNGICSA-N
• XLogP: 4.72
• TPSA: 114.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.73
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C(CN1CN(c2ccc(Cl)cc2)C2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1=O)NCc1ccccc1.

What is the InChIKey of (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?

The InChIKey is RIVNBKWTQGTQBS-LQFQNGICSA-N. The full InChI is InChI=1S/C41H42Cl2N6O4/c42-32-12-10-28(11-13-32)22-36(46-38(51)35-23-30-8-4-5-9-31(30)25-44-35)39(52)47-20-18-41(19-21-47)40(53)48(27-49(41)34-16-14-33(43)15-17-34)26-37(50)45-24-29-6-2-1-3-7-29/h1-17,35-36,44H,18-27H2,(H,45,50)(H,46,51)/t35-,36-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 753.73 g/mol, XLogP of 4.72, 10 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-(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 is sourced from PubChem (CID 45254738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).