3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone

C32H37N7O — CID 167220515

IUPAC3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone
SMILESCc1cc(-c2cc3c(-c4ccc(C(=O)N5CC6CCC(C5)N6)cc4)c[nH]c3nn2)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C32H37N7O/c1-20-14-24(15-21(2)30(20)38-12-10-37(3)11-13-38)29-16-27-28(17-33-31(27)36-35-29)22-4-6-23(7-5-22)32(40)39-18-25-8-9-26(19-39)34-25/h4-7,14-17,25-26,34H,8-13,18-19H2,1-3H3,(H,33,36)
InChIKeyGAPVBIPUBSUSCB-UHFFFAOYSA-N
MW535.70 g/mol
LogP4.24
Rot. Bonds4

About 3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone

3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone (PubChem CID 167220515) has the molecular formula C32H37N7O and a molecular weight of 535.70 g/mol. Its IUPAC name is 3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone.

Molecular Properties

Compound Name3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone
PubChem CID167220515
Molecular FormulaC32H37N7O
Molecular Weight535.70 g/mol
Exact Mass535.31
IUPAC Name3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone
SMILESCc1cc(-c2cc3c(-c4ccc(C(=O)N5CC6CCC(C5)N6)cc4)c[nH]c3nn2)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C32H37N7O/c1-20-14-24(15-21(2)30(20)38-12-10-37(3)11-13-38)29-16-27-28(17-33-31(27)36-35-29)22-4-6-23(7-5-22)32(40)39-18-25-8-9-26(19-39)34-25/h4-7,14-17,25-26,34H,8-13,18-19H2,1-3H3,(H,33,36)
InChIKeyGAPVBIPUBSUSCB-UHFFFAOYSA-N
XLogP4.24
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone with MolForge

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Related Compounds

[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 167220222
[4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 167220312
3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine
CID 167220355
(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274834
[4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 146274685
(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274895
5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 146274682
5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine
CID 167220390
[4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 146274822
3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
CID 167220029
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1,3-oxazolidin-3-yl)methanone
CID 146274855
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
CID 146274420

Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone?
The IUPAC name of 3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone (CID 167220515) is 3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone.
What is the SMILES notation for 3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone?
The canonical SMILES for 3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone is Cc1cc(-c2cc3c(-c4ccc(C(=O)N5CC6CCC(C5)N6)cc4)c[nH]c3nn2)cc(C)c1N1CCN(C)CC1.
What is the InChIKey of 3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone?
The InChIKey is GAPVBIPUBSUSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O/c1-20-14-24(15-21(2)30(20)38-12-10-37(3)11-13-38)29-16-27-28(17-33-31(27)36-35-29)22-4-6-23(7-5-22)32(40)39-18-25-8-9-26(19-39)34-25/h4-7,14-17,25-26,34H,8-13,18-19H2,1-3H3,(H,33,36).
What are the key properties of 3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone?
3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone has a molecular weight of 535.70 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone is sourced from PubChem (CID 167220515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).