2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide

C34H39ClN4O2 — CID 67547177

About 2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide

2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide (PubChem CID 67547177) has the molecular formula C34H39ClN4O2 and a molecular weight of 571.17 g/mol. Its IUPAC name is 2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide
• PubChem CID: 67547177
• Molecular Formula: C34H39ClN4O2
• Molecular Weight: 571.17 g/mol
• Exact Mass: 570.28
• IUPAC Name: 2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide
• SMILES: O=C(NC1CCCCc2ccc(C(=O)N3CCC4(CCN(Cc5ccncc5)CC4)CC3)cc21)c1ccccc1Cl
• InChI: InChI=1S/C34H39ClN4O2/c35-30-7-3-2-6-28(30)32(40)37-31-8-4-1-5-26-9-10-27(23-29(26)31)33(41)39-21-15-34(16-22-39)13-19-38(20-14-34)24-25-11-17-36-18-12-25/h2-3,6-7,9-12,17-18,23,31H,1,4-5,8,13-16,19-22,24H2,(H,37,40)
• InChIKey: KYRUJVZPZHYHJJ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.17
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide?

The IUPAC name of 2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide (CID 67547177) is 2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide?

The canonical SMILES for 2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide is O=C(NC1CCCCc2ccc(C(=O)N3CCC4(CCN(Cc5ccncc5)CC4)CC3)cc21)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide?

The InChIKey is KYRUJVZPZHYHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O2/c35-30-7-3-2-6-28(30)32(40)37-31-8-4-1-5-26-9-10-27(23-29(26)31)33(41)39-21-15-34(16-22-39)13-19-38(20-14-34)24-25-11-17-36-18-12-25/h2-3,6-7,9-12,17-18,23,31H,1,4-5,8,13-16,19-22,24H2,(H,37,40).

What are the key properties of 2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide?

2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide has a molecular weight of 571.17 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide is sourced from PubChem (CID 67547177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).