[5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C32H39FN6O7 — CID 146464080

About [5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 146464080) has the molecular formula C32H39FN6O7 and a molecular weight of 638.70 g/mol. Its IUPAC name is [5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• PubChem CID: 146464080
• Molecular Formula: C32H39FN6O7
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.29
• IUPAC Name: [5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• SMILES: Cc1c(-c2cc3cc(NC(=O)NC4CCCC4)ncc3c(NC(=O)OC(C)(C)C)c2F)cncc1N(C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H39FN6O7/c1-17-21(14-34-16-23(17)39(29(42)43)30(44)46-32(5,6)7)20-12-18-13-24(37-27(40)36-19-10-8-9-11-19)35-15-22(18)26(25(20)33)38-28(41)45-31(2,3)4/h12-16,19H,8-11H2,1-7H3,(H,38,41)(H,42,43)(H2,35,36,37,40)
• InChIKey: SUJGIDICLJYTCI-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 172.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The IUPAC name of [5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 146464080) is [5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

What is the SMILES notation for [5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The canonical SMILES for [5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is Cc1c(-c2cc3cc(NC(=O)NC4CCCC4)ncc3c(NC(=O)OC(C)(C)C)c2F)cncc1N(C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of [5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The InChIKey is SUJGIDICLJYTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O7/c1-17-21(14-34-16-23(17)39(29(42)43)30(44)46-32(5,6)7)20-12-18-13-24(37-27(40)36-19-10-8-9-11-19)35-15-22(18)26(25(20)33)38-28(41)45-31(2,3)4/h12-16,19H,8-11H2,1-7H3,(H,38,41)(H,42,43)(H2,35,36,37,40).

What are the key properties of [5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

[5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 638.70 g/mol, XLogP of 7.57, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 146464080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).