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

C33H40N4O3 — CID 118928333

IUPACN-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cncc(C(C)(C)O)c3)ccc(CNC(=O)C3C[C@H]3c3ccccc3)c2C1
InChIInChI=1S/C33H40N4O3/c1-32(2,3)36-31(39)37-14-13-26-25(23-15-24(19-34-17-23)33(4,5)40)12-11-22(29(26)20-37)18-35-30(38)28-16-27(28)21-9-7-6-8-10-21/h6-12,15,17,19,27-28,40H,13-14,16,18,20H2,1-5H3,(H,35,38)(H,36,39)/t27-,28?/m0/s1
InChIKeyHDVKXEZFEQZJCL-MBMZGMDYSA-N
MW540.71 g/mol
LogP5.26
Rot. Bonds6

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

N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118928333) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118928333
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC NameN-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cncc(C(C)(C)O)c3)ccc(CNC(=O)C3C[C@H]3c3ccccc3)c2C1
InChIInChI=1S/C33H40N4O3/c1-32(2,3)36-31(39)37-14-13-26-25(23-15-24(19-34-17-23)33(4,5)40)12-11-22(29(26)20-37)18-35-30(38)28-16-27(28)21-9-7-6-8-10-21/h6-12,15,17,19,27-28,40H,13-14,16,18,20H2,1-5H3,(H,35,38)(H,36,39)/t27-,28?/m0/s1
InChIKeyHDVKXEZFEQZJCL-MBMZGMDYSA-N
XLogP5.26
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(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-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118928333) is N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cncc(C(C)(C)O)c3)ccc(CNC(=O)C3C[C@H]3c3ccccc3)c2C1.
What is the InChIKey of N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HDVKXEZFEQZJCL-MBMZGMDYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-32(2,3)36-31(39)37-14-13-26-25(23-15-24(19-34-17-23)33(4,5)40)12-11-22(29(26)20-37)18-35-30(38)28-16-27(28)21-9-7-6-8-10-21/h6-12,15,17,19,27-28,40H,13-14,16,18,20H2,1-5H3,(H,35,38)(H,36,39)/t27-,28?/m0/s1.
What are the key properties of N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 540.71 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118928333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).