bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate

C46H60Cl2N12O7 — CID 88606688

IUPACbis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCNc2ncccc2C#N)CC1OC.COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCNc2ncccc2C#N)CC1OC.O
InChIInChI=1S/2C23H29ClN6O3.H2O/c2*1-32-20-12-18(26)17(24)11-16(20)23(31)29-19-6-10-30(14-21(19)33-2)9-4-8-28-22-15(13-25)5-3-7-27-22;/h2*3,5,7,11-12,19,21H,4,6,8-10,14,26H2,1-2H3,(H,27,28)(H,29,31);1H2
InChIKeyFSPLEJJBSGTPMP-UHFFFAOYSA-N
MW963.97 g/mol
LogP4.21
Rot. Bonds18

About bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate

bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate (PubChem CID 88606688) has the molecular formula C46H60Cl2N12O7 and a molecular weight of 963.97 g/mol. Its IUPAC name is bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate.

Molecular Properties

Compound Namebis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate
PubChem CID88606688
Molecular FormulaC46H60Cl2N12O7
Molecular Weight963.97 g/mol
Exact Mass962.41
IUPAC Namebis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCNc2ncccc2C#N)CC1OC.COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCNc2ncccc2C#N)CC1OC.O
InChIInChI=1S/2C23H29ClN6O3.H2O/c2*1-32-20-12-18(26)17(24)11-16(20)23(31)29-19-6-10-30(14-21(19)33-2)9-4-8-28-22-15(13-25)5-3-7-27-22;/h2*3,5,7,11-12,19,21H,4,6,8-10,14,26H2,1-2H3,(H,27,28)(H,29,31);1H2
InChIKeyFSPLEJJBSGTPMP-UHFFFAOYSA-N
XLogP4.21
TPSA282.56 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.97
LogP ≤ 54.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate with MolForge

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

Launch Full Analysis

Related Compounds

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide
CID 14855009
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(4-pyridin-3-yloxybutyl)piperidin-4-yl]benzamide
CID 14855018
4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 19888435
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
bis(4-amino-N-[(3S,4R)-1-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide);propan-2-ol
CID 18637938
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 6917697
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 6604902
4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 19994838
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
CID 15096946
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate?
The IUPAC name of bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate (CID 88606688) is bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate.
What is the SMILES notation for bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate?
The canonical SMILES for bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCNc2ncccc2C#N)CC1OC.COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCNc2ncccc2C#N)CC1OC.O.
What is the InChIKey of bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate?
The InChIKey is FSPLEJJBSGTPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H29ClN6O3.H2O/c2*1-32-20-12-18(26)17(24)11-16(20)23(31)29-19-6-10-30(14-21(19)33-2)9-4-8-28-22-15(13-25)5-3-7-27-22;/h2*3,5,7,11-12,19,21H,4,6,8-10,14,26H2,1-2H3,(H,27,28)(H,29,31);1H2.
What are the key properties of bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate?
bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate has a molecular weight of 963.97 g/mol, XLogP of 4.21, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate is sourced from PubChem (CID 88606688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).