8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C24H31ClN4O5 — CID 71053415

IUPAC8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCc1ccc(=O)n(CCN2CCC(CNC(=O)c3cc(Cl)c(C)c4c3OCCCO4)C(O)C2)n1
InChIInChI=1S/C24H31ClN4O5/c1-15-4-5-21(31)29(27-15)9-8-28-7-6-17(20(30)14-28)13-26-24(32)18-12-19(25)16(2)22-23(18)34-11-3-10-33-22/h4-5,12,17,20,30H,3,6-11,13-14H2,1-2H3,(H,26,32)
InChIKeyYKARZTVOLHOOGO-UHFFFAOYSA-N
MW490.99 g/mol
LogP1.79
Rot. Bonds6

About 8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 71053415) has the molecular formula C24H31ClN4O5 and a molecular weight of 490.99 g/mol. Its IUPAC name is 8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID71053415
Molecular FormulaC24H31ClN4O5
Molecular Weight490.99 g/mol
Exact Mass490.20
IUPAC Name8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCc1ccc(=O)n(CCN2CCC(CNC(=O)c3cc(Cl)c(C)c4c3OCCCO4)C(O)C2)n1
InChIInChI=1S/C24H31ClN4O5/c1-15-4-5-21(31)29(27-15)9-8-28-7-6-17(20(30)14-28)13-26-24(32)18-12-19(25)16(2)22-23(18)34-11-3-10-33-22/h4-5,12,17,20,30H,3,6-11,13-14H2,1-2H3,(H,26,32)
InChIKeyYKARZTVOLHOOGO-UHFFFAOYSA-N
XLogP1.79
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide 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

6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 71214547
6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 70949478
7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 11201868
N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949459
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949452
6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 147730035
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426
6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 89128526
N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949978
8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 11191663
7-chloro-N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 70950009

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of 8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 71053415) is 8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for 8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for 8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is Cc1ccc(=O)n(CCN2CCC(CNC(=O)c3cc(Cl)c(C)c4c3OCCCO4)C(O)C2)n1.
What is the InChIKey of 8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is YKARZTVOLHOOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O5/c1-15-4-5-21(31)29(27-15)9-8-28-7-6-17(20(30)14-28)13-26-24(32)18-12-19(25)16(2)22-23(18)34-11-3-10-33-22/h4-5,12,17,20,30H,3,6-11,13-14H2,1-2H3,(H,26,32).
What are the key properties of 8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 490.99 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 71053415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).