benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid

C23H33N5O6S — CID 87217755

IUPACbenzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(OCc1ccccc1)N1CCCN(CCc2n[nH]c(=O)c3c2NCCC3)CC1
InChIInChI=1S/C22H29N5O3.CH4O3S/c28-21-18-8-4-10-23-20(18)19(24-25-21)9-13-26-11-5-12-27(15-14-26)22(29)30-16-17-6-2-1-3-7-17;1-5(2,3)4/h1-3,6-7,23H,4-5,8-16H2,(H,25,28);1H3,(H,2,3,4)
InChIKeySLHGGSSMINNWHV-UHFFFAOYSA-N
MW507.61 g/mol
LogP1.52
Rot. Bonds5

About benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid

benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid (PubChem CID 87217755) has the molecular formula C23H33N5O6S and a molecular weight of 507.61 g/mol. Its IUPAC name is benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid.

Molecular Properties

Compound Namebenzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid
PubChem CID87217755
Molecular FormulaC23H33N5O6S
Molecular Weight507.61 g/mol
Exact Mass507.22
IUPAC Namebenzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(OCc1ccccc1)N1CCCN(CCc2n[nH]c(=O)c3c2NCCC3)CC1
InChIInChI=1S/C22H29N5O3.CH4O3S/c28-21-18-8-4-10-23-20(18)19(24-25-21)9-13-26-11-5-12-27(15-14-26)22(29)30-16-17-6-2-1-3-7-17;1-5(2,3)4/h1-3,6-7,23H,4-5,8-16H2,(H,25,28);1H3,(H,2,3,4)
InChIKeySLHGGSSMINNWHV-UHFFFAOYSA-N
XLogP1.52
TPSA144.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
CID 59755768
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate
CID 70056885
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(3-oxopropyl)piperazine-1-carboxylate
CID 87851629
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 67438660

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid?
The IUPAC name of benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid (CID 87217755) is benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid.
What is the SMILES notation for benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid?
The canonical SMILES for benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid is CS(=O)(=O)O.O=C(OCc1ccccc1)N1CCCN(CCc2n[nH]c(=O)c3c2NCCC3)CC1.
What is the InChIKey of benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid?
The InChIKey is SLHGGSSMINNWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.CH4O3S/c28-21-18-8-4-10-23-20(18)19(24-25-21)9-13-26-11-5-12-27(15-14-26)22(29)30-16-17-6-2-1-3-7-17;1-5(2,3)4/h1-3,6-7,23H,4-5,8-16H2,(H,25,28);1H3,(H,2,3,4).
What are the key properties of benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid?
benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid has a molecular weight of 507.61 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)ethyl]-1,4-diazepane-1-carboxylate;methanesulfonic acid is sourced from PubChem (CID 87217755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).