5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C25H35N5O2 — CID 98079503

About 5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98079503) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

• Compound Name: 5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
• PubChem CID: 98079503
• Molecular Formula: C25H35N5O2
• Molecular Weight: 437.59 g/mol
• Exact Mass: 437.28
• IUPAC Name: 5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
• SMILES: CC(C)N1CCc2nc3cc(C4CCN(C(=O)C5[C@H]6CCCC[C@H]56)CC4)[nH]n3c(=O)c2C1
• InChI: InChI=1S/C25H35N5O2/c1-15(2)29-12-9-20-19(14-29)24(31)30-22(26-20)13-21(27-30)16-7-10-28(11-8-16)25(32)23-17-5-3-4-6-18(17)23/h13,15-18,23,27H,3-12,14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: VRONZGGEUGQONS-ROUUACIJSA-N
• XLogP: 2.93
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.59
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?

The IUPAC name of 5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98079503) is 5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

What is the SMILES notation for 5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?

The canonical SMILES for 5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)N1CCc2nc3cc(C4CCN(C(=O)C5[C@H]6CCCC[C@H]56)CC4)[nH]n3c(=O)c2C1.

What is the InChIKey of 5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?

The InChIKey is VRONZGGEUGQONS-ROUUACIJSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-15(2)29-12-9-20-19(14-29)24(31)30-22(26-20)13-21(27-30)16-7-10-28(11-8-16)25(32)23-17-5-3-4-6-18(17)23/h13,15-18,23,27H,3-12,14H2,1-2H3/t17-,18-/m0/s1.

What are the key properties of 5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?

5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 437.59 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98079503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).