3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide

C30H55ClN6O2 — CID 155150826

About 3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide

3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide (PubChem CID 155150826) has the molecular formula C30H55ClN6O2 and a molecular weight of 567.26 g/mol. Its IUPAC name is 3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide
• PubChem CID: 155150826
• Molecular Formula: C30H55ClN6O2
• Molecular Weight: 567.26 g/mol
• Exact Mass: 566.41
• IUPAC Name: 3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide
• SMILES: CCCCC[C@H](C)C1(OC)CC(Cl)NCC1NC(=O)C(C(N)N)C1CC2(CCCCC2)CCC(CC#N)CN1
• InChI: InChI=1S/C30H55ClN6O2/c1-4-5-7-10-21(2)30(39-3)18-25(31)36-20-24(30)37-28(38)26(27(33)34)23-17-29(13-8-6-9-14-29)15-11-22(12-16-32)19-35-23/h21-27,35-36H,4-15,17-20,33-34H2,1-3H3,(H,37,38)/t21-,22?,23?,24?,25?,26?,30?/m0/s1
• InChIKey: ZWFRZDUIQTTYOR-VFVQLDMPSA-N
• XLogP: 4.11
• TPSA: 138.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.26
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide?

The IUPAC name of 3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide (CID 155150826) is 3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide.

What is the SMILES notation for 3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide?

The canonical SMILES for 3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide is CCCCC[C@H](C)C1(OC)CC(Cl)NCC1NC(=O)C(C(N)N)C1CC2(CCCCC2)CCC(CC#N)CN1.

What is the InChIKey of 3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide?

The InChIKey is ZWFRZDUIQTTYOR-VFVQLDMPSA-N. The full InChI is InChI=1S/C30H55ClN6O2/c1-4-5-7-10-21(2)30(39-3)18-25(31)36-20-24(30)37-28(38)26(27(33)34)23-17-29(13-8-6-9-14-29)15-11-22(12-16-32)19-35-23/h21-27,35-36H,4-15,17-20,33-34H2,1-3H3,(H,37,38)/t21-,22?,23?,24?,25?,26?,30?/m0/s1.

What are the key properties of 3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide?

3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide has a molecular weight of 567.26 g/mol, XLogP of 4.11, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide is sourced from PubChem (CID 155150826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).