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

C31H36N4O3 — CID 118928336

IUPACN-tert-butyl-5-[5-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cncc(CO)c3)ccc(CNC(=O)C3C[C@H]3c3ccccc3)c2C1
InChIInChI=1S/C31H36N4O3/c1-31(2,3)34-30(38)35-12-11-25-24(23-13-20(19-36)15-32-16-23)10-9-22(28(25)18-35)17-33-29(37)27-14-26(27)21-7-5-4-6-8-21/h4-10,13,15-16,26-27,36H,11-12,14,17-19H2,1-3H3,(H,33,37)(H,34,38)/t26-,27?/m0/s1
InChIKeyLMIQJVMTTSVJEU-QBHOUYDASA-N
MW512.65 g/mol
LogP4.53
Rot. Bonds6

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

N-tert-butyl-5-[5-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118928336) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-tert-butyl-5-[5-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[5-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118928336
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC NameN-tert-butyl-5-[5-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cncc(CO)c3)ccc(CNC(=O)C3C[C@H]3c3ccccc3)c2C1
InChIInChI=1S/C31H36N4O3/c1-31(2,3)34-30(38)35-12-11-25-24(23-13-20(19-36)15-32-16-23)10-9-22(28(25)18-35)17-33-29(37)27-14-26(27)21-7-5-4-6-8-21/h4-10,13,15-16,26-27,36H,11-12,14,17-19H2,1-3H3,(H,33,37)(H,34,38)/t26-,27?/m0/s1
InChIKeyLMIQJVMTTSVJEU-QBHOUYDASA-N
XLogP4.53
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[5-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-tert-butyl-5-[5-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118928336) is N-tert-butyl-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-[5-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cncc(CO)c3)ccc(CNC(=O)C3C[C@H]3c3ccccc3)c2C1.
What is the InChIKey of N-tert-butyl-5-[5-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LMIQJVMTTSVJEU-QBHOUYDASA-N. The full InChI is InChI=1S/C31H36N4O3/c1-31(2,3)34-30(38)35-12-11-25-24(23-13-20(19-36)15-32-16-23)10-9-22(28(25)18-35)17-33-29(37)27-14-26(27)21-7-5-4-6-8-21/h4-10,13,15-16,26-27,36H,11-12,14,17-19H2,1-3H3,(H,33,37)(H,34,38)/t26-,27?/m0/s1.
What are the key properties of N-tert-butyl-5-[5-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-tert-butyl-5-[5-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 512.65 g/mol, XLogP of 4.53, 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-(hydroxymethyl)-3-pyridinyl]-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118928336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).