3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide

C32H60ClFN8O2 — CID 123154230

IUPAC3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCC(Cl)C1N1CCC(C(O)N2CCNCC2)CC1)C1CC2(CCCCCC2)CCCC(F)CN1
InChIInChI=1S/C32H60ClFN8O2/c33-24-20-38-21-26(28(24)41-14-7-22(8-15-41)31(44)42-16-12-37-13-17-42)40-30(43)27(29(35)36)25-18-32(9-3-1-2-4-10-32)11-5-6-23(34)19-39-25/h22-29,31,37-39,44H,1-21,35-36H2,(H,40,43)
InChIKeyKLLPWBCTPCEVHF-UHFFFAOYSA-N
MW643.34 g/mol
LogP1.06
Rot. Bonds7

About 3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide

3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide (PubChem CID 123154230) has the molecular formula C32H60ClFN8O2 and a molecular weight of 643.34 g/mol. Its IUPAC name is 3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide
PubChem CID123154230
Molecular FormulaC32H60ClFN8O2
Molecular Weight643.34 g/mol
Exact Mass642.45
IUPAC Name3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCC(Cl)C1N1CCC(C(O)N2CCNCC2)CC1)C1CC2(CCCCCC2)CCCC(F)CN1
InChIInChI=1S/C32H60ClFN8O2/c33-24-20-38-21-26(28(24)41-14-7-22(8-15-41)31(44)42-16-12-37-13-17-42)40-30(43)27(29(35)36)25-18-32(9-3-1-2-4-10-32)11-5-6-23(34)19-39-25/h22-29,31,37-39,44H,1-21,35-36H2,(H,40,43)
InChIKeyKLLPWBCTPCEVHF-UHFFFAOYSA-N
XLogP1.06
TPSA143.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.34
LogP ≤ 51.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide (CID 123154230) is 3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide is NC(N)C(C(=O)NC1CNCC(Cl)C1N1CCC(C(O)N2CCNCC2)CC1)C1CC2(CCCCCC2)CCCC(F)CN1.
What is the InChIKey of 3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide?
The InChIKey is KLLPWBCTPCEVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60ClFN8O2/c33-24-20-38-21-26(28(24)41-14-7-22(8-15-41)31(44)42-16-12-37-13-17-42)40-30(43)27(29(35)36)25-18-32(9-3-1-2-4-10-32)11-5-6-23(34)19-39-25/h22-29,31,37-39,44H,1-21,35-36H2,(H,40,43).
What are the key properties of 3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide?
3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide has a molecular weight of 643.34 g/mol, XLogP of 1.06, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide is sourced from PubChem (CID 123154230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).