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]-1H-isoquinoline-2-carboxylate

C40H44ClN5O7 — CID 143966262

About 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]-1H-isoquinoline-2-carboxylate

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]-1H-isoquinoline-2-carboxylate (PubChem CID 143966262) has the molecular formula C40H44ClN5O7 and a molecular weight of 742.27 g/mol. Its IUPAC name is 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]-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: 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]-1H-isoquinoline-2-carboxylate
• PubChem CID: 143966262
• Molecular Formula: C40H44ClN5O7
• Molecular Weight: 742.27 g/mol
• Exact Mass: 741.29
• IUPAC Name: 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]-1H-isoquinoline-2-carboxylate
• SMILES: COC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3=Cc4ccccc4CN3C(=O)OC(C)(C)C)CC2)C1=O
• InChI: InChI=1S/C40H44ClN5O7/c1-39(2,3)53-38(51)45-24-29-11-9-8-10-28(29)23-33(45)35(48)42-32(22-27-14-16-30(41)17-15-27)36(49)43-20-18-40(19-21-43)37(50)44(25-34(47)52-4)26-46(40)31-12-6-5-7-13-31/h5-17,23,32H,18-22,24-26H2,1-4H3,(H,42,48)/t32-/m1/s1
• InChIKey: GIULBWUCFFNUAY-JGCGQSQUSA-N
• XLogP: 5.00
• TPSA: 128.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.27
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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]-1H-isoquinoline-2-carboxylate?

The IUPAC name of 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]-1H-isoquinoline-2-carboxylate (CID 143966262) is 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]-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for 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]-1H-isoquinoline-2-carboxylate?

The canonical SMILES for 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]-1H-isoquinoline-2-carboxylate is COC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3=Cc4ccccc4CN3C(=O)OC(C)(C)C)CC2)C1=O.

What is the InChIKey of 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]-1H-isoquinoline-2-carboxylate?

The InChIKey is GIULBWUCFFNUAY-JGCGQSQUSA-N. The full InChI is InChI=1S/C40H44ClN5O7/c1-39(2,3)53-38(51)45-24-29-11-9-8-10-28(29)23-33(45)35(48)42-32(22-27-14-16-30(41)17-15-27)36(49)43-20-18-40(19-21-43)37(50)44(25-34(47)52-4)26-46(40)31-12-6-5-7-13-31/h5-17,23,32H,18-22,24-26H2,1-4H3,(H,42,48)/t32-/m1/s1.

What are the key properties of 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]-1H-isoquinoline-2-carboxylate?

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]-1H-isoquinoline-2-carboxylate has a molecular weight of 742.27 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 143966262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).