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

C27H29N9O4 — CID 146604662

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

2-(1-cyclopropylimidazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 146604662) has the molecular formula C27H29N9O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-(1-cyclopropylimidazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-(1-cyclopropylimidazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 146604662
• Molecular Formula: C27H29N9O4
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.23
• IUPAC Name: 2-(1-cyclopropylimidazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(C(=O)c1cn(C3CC3)cn1)CC2
• InChI: InChI=1S/C27H29N9O4/c1-16(14-37)36-25(31-32-33-36)21-4-3-5-24(29-21)30-26(38)20-10-18-12-34(9-8-17(18)11-23(20)40-2)27(39)22-13-35(15-28-22)19-6-7-19/h3-5,10-11,13,15-16,19,37H,6-9,12,14H2,1-2H3,(H,29,30,38)/t16-/m1/s1
• InChIKey: JINSLWBPXFTSJO-MRXNPFEDSA-N
• XLogP: 2.28
• TPSA: 153.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-(1-cyclopropylimidazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 146604662) is 2-(1-cyclopropylimidazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

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

The canonical SMILES for 2-(1-cyclopropylimidazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1cc2c(cc1C(=O)Nc1cccc(-c3nnnn3[C@H](C)CO)n1)CN(C(=O)c1cn(C3CC3)cn1)CC2.

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

The InChIKey is JINSLWBPXFTSJO-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H29N9O4/c1-16(14-37)36-25(31-32-33-36)21-4-3-5-24(29-21)30-26(38)20-10-18-12-34(9-8-17(18)11-23(20)40-2)27(39)22-13-35(15-28-22)19-6-7-19/h3-5,10-11,13,15-16,19,37H,6-9,12,14H2,1-2H3,(H,29,30,38)/t16-/m1/s1.

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

2-(1-cyclopropylimidazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyclopropylimidazole-4-carbonyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 146604662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).