benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H29N7O4 — CID 146564784

About benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146564784) has the molecular formula C28H29N7O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 146564784
• Molecular Formula: C28H29N7O4
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.23
• IUPAC Name: benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3C(C)C)n1)CN(C(=O)OCc1ccccc1)CC2
• InChI: InChI=1S/C28H29N7O4/c1-18(2)35-26(31-32-33-35)23-10-7-11-25(29-23)30-27(36)22-14-21-16-34(13-12-20(21)15-24(22)38-3)28(37)39-17-19-8-5-4-6-9-19/h4-11,14-15,18H,12-13,16-17H2,1-3H3,(H,29,30,36)
• InChIKey: YVVJKIAIWKVXNP-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146564784) is benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3C(C)C)n1)CN(C(=O)OCc1ccccc1)CC2.

What is the InChIKey of benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is YVVJKIAIWKVXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4/c1-18(2)35-26(31-32-33-35)23-10-7-11-25(29-23)30-27(36)22-14-21-16-34(13-12-20(21)15-24(22)38-3)28(37)39-17-19-8-5-4-6-9-19/h4-11,14-15,18H,12-13,16-17H2,1-3H3,(H,29,30,36).

What are the key properties of benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 527.59 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146564784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).