N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C33H36N6O2 — CID 118917989

IUPACN-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(-n4nccn4)c3)ccc(CNC(=O)C3CC3c3ccccc3)c2C1
InChIInChI=1S/C33H36N6O2/c1-33(2,3)37-32(41)38-17-14-27-26(23-10-7-11-25(18-23)39-35-15-16-36-39)13-12-24(30(27)21-38)20-34-31(40)29-19-28(29)22-8-5-4-6-9-22/h4-13,15-16,18,28-29H,14,17,19-21H2,1-3H3,(H,34,40)(H,37,41)
InChIKeyTUJNRSAYQRZTNB-UHFFFAOYSA-N
MW548.69 g/mol
LogP5.22
Rot. Bonds6

About N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118917989) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118917989
Molecular FormulaC33H36N6O2
Molecular Weight548.69 g/mol
Exact Mass548.29
IUPAC NameN-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(-n4nccn4)c3)ccc(CNC(=O)C3CC3c3ccccc3)c2C1
InChIInChI=1S/C33H36N6O2/c1-33(2,3)37-32(41)38-17-14-27-26(23-10-7-11-25(18-23)39-35-15-16-36-39)13-12-24(30(27)21-38)20-34-31(40)29-19-28(29)22-8-5-4-6-9-22/h4-13,15-16,18,28-29H,14,17,19-21H2,1-3H3,(H,34,40)(H,37,41)
InChIKeyTUJNRSAYQRZTNB-UHFFFAOYSA-N
XLogP5.22
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118917989) is N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(-n4nccn4)c3)ccc(CNC(=O)C3CC3c3ccccc3)c2C1.
What is the InChIKey of N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is TUJNRSAYQRZTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-33(2,3)37-32(41)38-17-14-27-26(23-10-7-11-25(18-23)39-35-15-16-36-39)13-12-24(30(27)21-38)20-34-31(40)29-19-28(29)22-8-5-4-6-9-22/h4-13,15-16,18,28-29H,14,17,19-21H2,1-3H3,(H,34,40)(H,37,41).
What are the key properties of N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118917989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).