tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate

C42H39N5O5 — CID 140719395

IUPACtert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccc(O)cc21
InChIInChI=1S/C42H39N5O5/c1-42(2,3)52-41(51)43-26-32-24-28-14-10-11-15-29(28)27-45(32)39(49)35-20-12-13-21-36(35)47-37-25-33(48)22-23-34(37)38(44-47)40(50)46(30-16-6-4-7-17-30)31-18-8-5-9-19-31/h4-23,25,32,48H,24,26-27H2,1-3H3,(H,43,51)/t32-/m0/s1
InChIKeyGKZCOSDDACPPAA-YTTGMZPUSA-N
MW693.80 g/mol
LogP7.80
Rot. Bonds7

About tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate (PubChem CID 140719395) has the molecular formula C42H39N5O5 and a molecular weight of 693.80 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate
PubChem CID140719395
Molecular FormulaC42H39N5O5
Molecular Weight693.80 g/mol
Exact Mass693.30
IUPAC Nametert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccc(O)cc21
InChIInChI=1S/C42H39N5O5/c1-42(2,3)52-41(51)43-26-32-24-28-14-10-11-15-29(28)27-45(32)39(49)35-20-12-13-21-36(35)47-37-25-33(48)22-23-34(37)38(44-47)40(50)46(30-16-6-4-7-17-30)31-18-8-5-9-19-31/h4-23,25,32,48H,24,26-27H2,1-3H3,(H,43,51)/t32-/m0/s1
InChIKeyGKZCOSDDACPPAA-YTTGMZPUSA-N
XLogP7.80
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.80
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate (CID 140719395) is tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccc(O)cc21.
What is the InChIKey of tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate?
The InChIKey is GKZCOSDDACPPAA-YTTGMZPUSA-N. The full InChI is InChI=1S/C42H39N5O5/c1-42(2,3)52-41(51)43-26-32-24-28-14-10-11-15-29(28)27-45(32)39(49)35-20-12-13-21-36(35)47-37-25-33(48)22-23-34(37)38(44-47)40(50)46(30-16-6-4-7-17-30)31-18-8-5-9-19-31/h4-23,25,32,48H,24,26-27H2,1-3H3,(H,43,51)/t32-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate has a molecular weight of 693.80 g/mol, XLogP of 7.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 140719395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).