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

C32H41N5O2 — CID 118918049

IUPACN-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)Cn1cc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)(C)C)C3)cn1
InChIInChI=1S/C32H41N5O2/c1-21(2)18-37-19-24(17-34-37)25-12-11-23(16-33-30(38)28-15-27(28)22-9-7-6-8-10-22)29-20-36(14-13-26(25)29)31(39)35-32(3,4)5/h6-12,17,19,21,27-28H,13-16,18,20H2,1-5H3,(H,33,38)(H,35,39)/t27-,28+/m0/s1
InChIKeySIKIQTORZBGWSI-WUFINQPMSA-N
MW527.71 g/mol
LogP5.49
Rot. Bonds7

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

N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118918049) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118918049
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC NameN-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)Cn1cc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)(C)C)C3)cn1
InChIInChI=1S/C32H41N5O2/c1-21(2)18-37-19-24(17-34-37)25-12-11-23(16-33-30(38)28-15-27(28)22-9-7-6-8-10-22)29-20-36(14-13-26(25)29)31(39)35-32(3,4)5/h6-12,17,19,21,27-28H,13-16,18,20H2,1-5H3,(H,33,38)(H,35,39)/t27-,28+/m0/s1
InChIKeySIKIQTORZBGWSI-WUFINQPMSA-N
XLogP5.49
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118918049) is N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)Cn1cc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)(C)C)C3)cn1.
What is the InChIKey of N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SIKIQTORZBGWSI-WUFINQPMSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-21(2)18-37-19-24(17-34-37)25-12-11-23(16-33-30(38)28-15-27(28)22-9-7-6-8-10-22)29-20-36(14-13-26(25)29)31(39)35-32(3,4)5/h6-12,17,19,21,27-28H,13-16,18,20H2,1-5H3,(H,33,38)(H,35,39)/t27-,28+/m0/s1.
What are the key properties of N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118918049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).