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

C30H38N6O4 — CID 130448881

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

N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 130448881) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 130448881
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cncc(C(C)(C)O)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1
• InChI: InChI=1S/C30H38N6O4/c1-17-33-27(40-35-17)24-12-23(24)26(37)32-14-18-7-8-21(19-11-20(15-31-13-19)30(5,6)39)22-9-10-36(16-25(18)22)28(38)34-29(2,3)4/h7-8,11,13,15,23-24,39H,9-10,12,14,16H2,1-6H3,(H,32,37)(H,34,38)/t23-,24-/m0/s1
• InChIKey: BSNMZESUQBKNDP-ZEQRLZLVSA-N
• XLogP: 3.95
• TPSA: 133.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]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-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 130448881) is N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]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-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]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-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cncc(C(C)(C)O)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1.

What is the InChIKey of N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is BSNMZESUQBKNDP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-17-33-27(40-35-17)24-12-23(24)26(37)32-14-18-7-8-21(19-11-20(15-31-13-19)30(5,6)39)22-9-10-36(16-25(18)22)28(38)34-29(2,3)4/h7-8,11,13,15,23-24,39H,9-10,12,14,16H2,1-6H3,(H,32,37)(H,34,38)/t23-,24-/m0/s1.

What are the key properties of N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 130448881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).