2-(pentan-3-ylamino)-4-N-[(1R,5S)-8-[5-(3-piperidin-1-ylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide

C33H46N6O3 — CID 67403993

About 2-(pentan-3-ylamino)-4-N-[(1R,5S)-8-[5-(3-piperidin-1-ylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide

2-(pentan-3-ylamino)-4-N-[(1R,5S)-8-[5-(3-piperidin-1-ylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide (PubChem CID 67403993) has the molecular formula C33H46N6O3 and a molecular weight of 574.77 g/mol. Its IUPAC name is 2-(pentan-3-ylamino)-4-N-[(1R,5S)-8-[5-(3-piperidin-1-ylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-(pentan-3-ylamino)-4-N-[(1R,5S)-8-[5-(3-piperidin-1-ylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 67403993
• Molecular Formula: C33H46N6O3
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.36
• IUPAC Name: 2-(pentan-3-ylamino)-4-N-[(1R,5S)-8-[5-(3-piperidin-1-ylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide
• SMILES: CCC(CC)Nc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)CCN3CCCCC3)cn2)ccc1C(N)=O
• InChI: InChI=1S/C33H46N6O3/c1-3-24(4-2)36-29-18-22(8-12-28(29)32(34)41)33(42)37-25-19-26-10-11-27(20-25)39(26)31-13-9-23(21-35-31)30(40)14-17-38-15-6-5-7-16-38/h8-9,12-13,18,21,24-27,36H,3-7,10-11,14-17,19-20H2,1-2H3,(H2,34,41)(H,37,42)/t25?,26-,27+
• InChIKey: HQDSDZLKUVAEDO-COZMKHHLSA-N
• XLogP: 4.77
• TPSA: 120.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(pentan-3-ylamino)-4-N-[(1R,5S)-8-[5-(3-piperidin-1-ylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide (CID 67403993) is 2-(pentan-3-ylamino)-4-N-[(1R,5S)-8-[5-(3-piperidin-1-ylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide.

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

The canonical SMILES for 2-(pentan-3-ylamino)-4-N-[(1R,5S)-8-[5-(3-piperidin-1-ylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide is CCC(CC)Nc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)CCN3CCCCC3)cn2)ccc1C(N)=O.

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

The InChIKey is HQDSDZLKUVAEDO-COZMKHHLSA-N. The full InChI is InChI=1S/C33H46N6O3/c1-3-24(4-2)36-29-18-22(8-12-28(29)32(34)41)33(42)37-25-19-26-10-11-27(20-25)39(26)31-13-9-23(21-35-31)30(40)14-17-38-15-6-5-7-16-38/h8-9,12-13,18,21,24-27,36H,3-7,10-11,14-17,19-20H2,1-2H3,(H2,34,41)(H,37,42)/t25?,26-,27+.

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

2-(pentan-3-ylamino)-4-N-[(1R,5S)-8-[5-(3-piperidin-1-ylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 574.77 g/mol, XLogP of 4.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pentan-3-ylamino)-4-N-[(1R,5S)-8-[5-(3-piperidin-1-ylpropanoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 67403993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).