[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate

C26H31N7O3 — CID 25226573

IUPAC[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(-c2nnc(N3CCN(C(=O)N4CCCCC4)[C@@H](C)C3)c3cnccc23)cc1
InChIInChI=1S/C26H31N7O3/c1-18-17-32(14-15-33(18)26(35)31-12-4-3-5-13-31)24-22-16-28-11-10-21(22)23(29-30-24)19-6-8-20(9-7-19)36-25(34)27-2/h6-11,16,18H,3-5,12-15,17H2,1-2H3,(H,27,34)/t18-/m0/s1
InChIKeyFASVFHAGEXFDDA-SFHVURJKSA-N
MW489.58 g/mol
LogP3.53
Rot. Bonds3

About [4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate

[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate (PubChem CID 25226573) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is [4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate
PubChem CID25226573
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(-c2nnc(N3CCN(C(=O)N4CCCCC4)[C@@H](C)C3)c3cnccc23)cc1
InChIInChI=1S/C26H31N7O3/c1-18-17-32(14-15-33(18)26(35)31-12-4-3-5-13-31)24-22-16-28-11-10-21(22)23(29-30-24)19-6-8-20(9-7-19)36-25(34)27-2/h6-11,16,18H,3-5,12-15,17H2,1-2H3,(H,27,34)/t18-/m0/s1
InChIKeyFASVFHAGEXFDDA-SFHVURJKSA-N
XLogP3.53
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate 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

(4,4-difluoropiperidin-1-yl)-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone
CID 68749740
[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate
CID 157448282
[(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone
CID 25195455
tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate
CID 70369178
tert-butyl N-[[4-[4-(3-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
CID 68726957
N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 77443545
1-[4-(4-methoxyphenyl)phthalazin-1-yl]-N-methylpiperidine-3-carboxamide
CID 75452882
[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 46891165
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 67346885
(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
CID 67379381
(4,4-difluoropiperidin-1-yl)-[3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone
CID 68729396
N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67343692

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate?
The IUPAC name of [4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate (CID 25226573) is [4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate.
What is the SMILES notation for [4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate?
The canonical SMILES for [4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate is CNC(=O)Oc1ccc(-c2nnc(N3CCN(C(=O)N4CCCCC4)[C@@H](C)C3)c3cnccc23)cc1.
What is the InChIKey of [4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate?
The InChIKey is FASVFHAGEXFDDA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-18-17-32(14-15-33(18)26(35)31-12-4-3-5-13-31)24-22-16-28-11-10-21(22)23(29-30-24)19-6-8-20(9-7-19)36-25(34)27-2/h6-11,16,18H,3-5,12-15,17H2,1-2H3,(H,27,34)/t18-/m0/s1.
What are the key properties of [4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate?
[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate has a molecular weight of 489.58 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate is sourced from PubChem (CID 25226573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).