4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide

C29H35N5O3 — CID 67404233

About 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide

4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide (PubChem CID 67404233) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide
• PubChem CID: 67404233
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide
• SMILES: CC(Nc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)C3CC3)cn2)ccc1C(N)=O)C1CC1
• InChI: InChI=1S/C29H35N5O3/c1-16(17-2-3-17)32-25-12-19(6-10-24(25)28(30)36)29(37)33-21-13-22-8-9-23(14-21)34(22)26-11-7-20(15-31-26)27(35)18-4-5-18/h6-7,10-12,15-18,21-23,32H,2-5,8-9,13-14H2,1H3,(H2,30,36)(H,33,37)/t16?,21?,22-,23+
• InChIKey: UEPVLDBDEFLLJI-QUNUQFLZSA-N
• XLogP: 3.91
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide (CID 67404233) is 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide is CC(Nc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)C3CC3)cn2)ccc1C(N)=O)C1CC1.

What is the InChIKey of 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide?

The InChIKey is UEPVLDBDEFLLJI-QUNUQFLZSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-16(17-2-3-17)32-25-12-19(6-10-24(25)28(30)36)29(37)33-21-13-22-8-9-23(14-21)34(22)26-11-7-20(15-31-26)27(35)18-4-5-18/h6-7,10-12,15-18,21-23,32H,2-5,8-9,13-14H2,1H3,(H2,30,36)(H,33,37)/t16?,21?,22-,23+.

What are the key properties of 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide?

4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide has a molecular weight of 501.63 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1-cyclopropylethylamino)benzene-1,4-dicarboxamide is sourced from PubChem (CID 67404233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).