N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide

C25H36ClN7O3 — CID 156856624

IUPACN-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide
SMILESCN(Cl)C(=O)C(CN1CCN(C(=O)C2(C#N)CCN(Cc3ccncc3)CC2)CC1)N1CCOCC1
InChIInChI=1S/C25H36ClN7O3/c1-29(26)23(34)22(32-14-16-36-17-15-32)19-31-10-12-33(13-11-31)24(35)25(20-27)4-8-30(9-5-25)18-21-2-6-28-7-3-21/h2-3,6-7,22H,4-5,8-19H2,1H3
InChIKeyCZFYEKFTLNHKGY-UHFFFAOYSA-N
MW518.06 g/mol
LogP0.64
Rot. Bonds7

About N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide

N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide (PubChem CID 156856624) has the molecular formula C25H36ClN7O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide
PubChem CID156856624
Molecular FormulaC25H36ClN7O3
Molecular Weight518.06 g/mol
Exact Mass517.26
IUPAC NameN-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide
SMILESCN(Cl)C(=O)C(CN1CCN(C(=O)C2(C#N)CCN(Cc3ccncc3)CC2)CC1)N1CCOCC1
InChIInChI=1S/C25H36ClN7O3/c1-29(26)23(34)22(32-14-16-36-17-15-32)19-31-10-12-33(13-11-31)24(35)25(20-27)4-8-30(9-5-25)18-21-2-6-28-7-3-21/h2-3,6-7,22H,4-5,8-19H2,1H3
InChIKeyCZFYEKFTLNHKGY-UHFFFAOYSA-N
XLogP0.64
TPSA96.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide?
The IUPAC name of N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide (CID 156856624) is N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide.
What is the SMILES notation for N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide?
The canonical SMILES for N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide is CN(Cl)C(=O)C(CN1CCN(C(=O)C2(C#N)CCN(Cc3ccncc3)CC2)CC1)N1CCOCC1.
What is the InChIKey of N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide?
The InChIKey is CZFYEKFTLNHKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN7O3/c1-29(26)23(34)22(32-14-16-36-17-15-32)19-31-10-12-33(13-11-31)24(35)25(20-27)4-8-30(9-5-25)18-21-2-6-28-7-3-21/h2-3,6-7,22H,4-5,8-19H2,1H3.
What are the key properties of N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide?
N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide has a molecular weight of 518.06 g/mol, XLogP of 0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3-[4-[4-cyano-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperazin-1-yl]-N-methyl-2-morpholin-4-ylpropanamide is sourced from PubChem (CID 156856624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).