N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide

C21H25N7O3 — CID 146604102

About N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 146604102) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 146604102
• Molecular Formula: C21H25N7O3
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.20
• IUPAC Name: N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(C)CC2
• InChI: InChI=1S/C21H25N7O3/c1-13(12-29)28-20(24-25-26-28)17-5-4-6-19(22-17)23-21(30)16-9-15-11-27(2)8-7-14(15)10-18(16)31-3/h4-6,9-10,13,29H,7-8,11-12H2,1-3H3,(H,22,23,30)/t13-/m1/s1
• InChIKey: DDLALDKLZYCXGZ-CYBMUJFWSA-N
• XLogP: 1.54
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 146604102) is N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(C)CC2.

What is the InChIKey of N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is DDLALDKLZYCXGZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-13(12-29)28-20(24-25-26-28)17-5-4-6-19(22-17)23-21(30)16-9-15-11-27(2)8-7-14(15)10-18(16)31-3/h4-6,9-10,13,29H,7-8,11-12H2,1-3H3,(H,22,23,30)/t13-/m1/s1.

What are the key properties of N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide?

N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 146604102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).