3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide

C27H36N6O3 — CID 134804836

About 3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide

3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide (PubChem CID 134804836) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide
• PubChem CID: 134804836
• Molecular Formula: C27H36N6O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide
• SMILES: O=C(CCc1nc2ccccc2[nH]1)NC1CCN(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
• InChI: InChI=1S/C27H36N6O3/c34-25(9-8-24-29-21-4-1-2-5-22(21)30-24)28-20-10-12-31(13-11-20)27(36)32-15-18-14-19(17-32)23-6-3-7-26(35)33(23)16-18/h1-2,4-5,18-20,23H,3,6-17H2,(H,28,34)(H,29,30)/t18?,19?,23-/m1/s1
• InChIKey: VMFCDSLVZOXODK-MTNXOHHFSA-N
• XLogP: 2.53
• TPSA: 101.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide (CID 134804836) is 3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide is O=C(CCc1nc2ccccc2[nH]1)NC1CCN(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide?

The InChIKey is VMFCDSLVZOXODK-MTNXOHHFSA-N. The full InChI is InChI=1S/C27H36N6O3/c34-25(9-8-24-29-21-4-1-2-5-22(21)30-24)28-20-10-12-31(13-11-20)27(36)32-15-18-14-19(17-32)23-6-3-7-26(35)33(23)16-18/h1-2,4-5,18-20,23H,3,6-17H2,(H,28,34)(H,29,30)/t18?,19?,23-/m1/s1.

What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide?

3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide has a molecular weight of 492.62 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 134804836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).