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

C33H37N5O3 — CID 67405760

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

2-(cyclopropylmethylamino)-4-N-[(1R,5S)-8-[5-(3-phenylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide (PubChem CID 67405760) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-4-N-[(1R,5S)-8-[5-(3-phenylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethylamino)-4-N-[(1R,5S)-8-[5-(3-phenylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 67405760
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: 2-(cyclopropylmethylamino)-4-N-[(1R,5S)-8-[5-(3-phenylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide
• SMILES: NC(=O)c1ccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)CCc3ccccc3)cn2)cc1NCC1CC1
• InChI: InChI=1S/C33H37N5O3/c34-32(40)28-13-9-23(16-29(28)35-19-22-6-7-22)33(41)37-25-17-26-11-12-27(18-25)38(26)31-15-10-24(20-36-31)30(39)14-8-21-4-2-1-3-5-21/h1-5,9-10,13,15-16,20,22,25-27,35H,6-8,11-12,14,17-19H2,(H2,34,40)(H,37,41)/t25?,26-,27+
• InChIKey: QDPYPVJQMDCOOW-COZMKHHLSA-N
• XLogP: 4.75
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(cyclopropylmethylamino)-4-N-[(1R,5S)-8-[5-(3-phenylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide (CID 67405760) is 2-(cyclopropylmethylamino)-4-N-[(1R,5S)-8-[5-(3-phenylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide.

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

The canonical SMILES for 2-(cyclopropylmethylamino)-4-N-[(1R,5S)-8-[5-(3-phenylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)CCc3ccccc3)cn2)cc1NCC1CC1.

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

The InChIKey is QDPYPVJQMDCOOW-COZMKHHLSA-N. The full InChI is InChI=1S/C33H37N5O3/c34-32(40)28-13-9-23(16-29(28)35-19-22-6-7-22)33(41)37-25-17-26-11-12-27(18-25)38(26)31-15-10-24(20-36-31)30(39)14-8-21-4-2-1-3-5-21/h1-5,9-10,13,15-16,20,22,25-27,35H,6-8,11-12,14,17-19H2,(H2,34,40)(H,37,41)/t25?,26-,27+.

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

2-(cyclopropylmethylamino)-4-N-[(1R,5S)-8-[5-(3-phenylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 551.69 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethylamino)-4-N-[(1R,5S)-8-[5-(3-phenylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 67405760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).