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

C26H31N7O3 — CID 68730262

IUPAC[4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate
SMILESCC1CN(c2nnc(-c3ccc(COC(N)=O)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1
InChIInChI=1S/C26H31N7O3/c1-18-16-32(13-14-33(18)26(35)31-11-3-2-4-12-31)24-22-15-28-10-9-21(22)23(29-30-24)20-7-5-19(6-8-20)17-36-25(27)34/h5-10,15,18H,2-4,11-14,16-17H2,1H3,(H2,27,34)
InChIKeyYQORMDWEEQAILG-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.40
Rot. Bonds4

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

[4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate (PubChem CID 68730262) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is [4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate.

Molecular Properties

Compound Name[4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate
PubChem CID68730262
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name[4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate
SMILESCC1CN(c2nnc(-c3ccc(COC(N)=O)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1
InChIInChI=1S/C26H31N7O3/c1-18-16-32(13-14-33(18)26(35)31-11-3-2-4-12-31)24-22-15-28-10-9-21(22)23(29-30-24)20-7-5-19(6-8-20)17-36-25(27)34/h5-10,15,18H,2-4,11-14,16-17H2,1H3,(H2,27,34)
InChIKeyYQORMDWEEQAILG-UHFFFAOYSA-N
XLogP3.40
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate?
The IUPAC name of [4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate (CID 68730262) is [4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate.
What is the SMILES notation for [4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate?
The canonical SMILES for [4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate is CC1CN(c2nnc(-c3ccc(COC(N)=O)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1.
What is the InChIKey of [4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate?
The InChIKey is YQORMDWEEQAILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-18-16-32(13-14-33(18)26(35)31-11-3-2-4-12-31)24-22-15-28-10-9-21(22)23(29-30-24)20-7-5-19(6-8-20)17-36-25(27)34/h5-10,15,18H,2-4,11-14,16-17H2,1H3,(H2,27,34).
What are the key properties of [4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate?
[4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate has a molecular weight of 489.58 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate is sourced from PubChem (CID 68730262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).