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

C33H36N4O3 — CID 130449077

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

N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 130449077) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 130449077
• Molecular Formula: C33H36N4O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.28
• IUPAC Name: N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: Cc1noc2ccc(-c3ccc(CNC(=O)[C@@H]4C[C@H]4c4ccccc4)c4c3CCN(C(=O)NC(C)(C)C)C4)cc12
• InChI: InChI=1S/C33H36N4O3/c1-20-26-16-22(11-13-30(26)40-36-20)24-12-10-23(18-34-31(38)28-17-27(28)21-8-6-5-7-9-21)29-19-37(15-14-25(24)29)32(39)35-33(2,3)4/h5-13,16,27-28H,14-15,17-19H2,1-4H3,(H,34,38)(H,35,39)/t27-,28+/m0/s1
• InChIKey: TZCHAVOLDOWSPF-WUFINQPMSA-N
• XLogP: 6.09
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 130449077) is N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-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-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1noc2ccc(-c3ccc(CNC(=O)[C@@H]4C[C@H]4c4ccccc4)c4c3CCN(C(=O)NC(C)(C)C)C4)cc12.

What is the InChIKey of N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is TZCHAVOLDOWSPF-WUFINQPMSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-20-26-16-22(11-13-30(26)40-36-20)24-12-10-23(18-34-31(38)28-17-27(28)21-8-6-5-7-9-21)29-19-37(15-14-25(24)29)32(39)35-33(2,3)4/h5-13,16,27-28H,14-15,17-19H2,1-4H3,(H,34,38)(H,35,39)/t27-,28+/m0/s1.

What are the key properties of N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 130449077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).