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

C39H46ClN5O6 — CID 76732423

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)C(=O)N(CCO)CN2c1ccccc1
InChIInChI=1S/C39H46ClN5O6/c1-38(2,3)51-37(50)44-25-29-10-8-7-9-28(29)24-33(44)34(47)41-32(23-27-13-15-30(40)16-14-27)35(48)42-19-17-39(18-20-42)36(49)43(21-22-46)26-45(39)31-11-5-4-6-12-31/h4-16,32-33,46H,17-26H2,1-3H3,(H,41,47)
InChIKeyHRXWDGCMDOWKKT-UHFFFAOYSA-N
MW716.28 g/mol
LogP4.39
Rot. Bonds8

About 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

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 (PubChem CID 76732423) has the molecular formula C39H46ClN5O6 and a molecular weight of 716.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID76732423
Molecular FormulaC39H46ClN5O6
Molecular Weight716.28 g/mol
Exact Mass715.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)C(=O)N(CCO)CN2c1ccccc1
InChIInChI=1S/C39H46ClN5O6/c1-38(2,3)51-37(50)44-25-29-10-8-7-9-28(29)24-33(44)34(47)41-32(23-27-13-15-30(40)16-14-27)35(48)42-19-17-39(18-20-42)36(49)43(21-22-46)26-45(39)31-11-5-4-6-12-31/h4-16,32-33,46H,17-26H2,1-3H3,(H,41,47)
InChIKeyHRXWDGCMDOWKKT-UHFFFAOYSA-N
XLogP4.39
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.28
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)C(=O)N(CCO)CN2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is HRXWDGCMDOWKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClN5O6/c1-38(2,3)51-37(50)44-25-29-10-8-7-9-28(29)24-33(44)34(47)41-32(23-27-13-15-30(40)16-14-27)35(48)42-19-17-39(18-20-42)36(49)43(21-22-46)26-45(39)31-11-5-4-6-12-31/h4-16,32-33,46H,17-26H2,1-3H3,(H,41,47).
What are the key properties of 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?
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 has a molecular weight of 716.28 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76732423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).