7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one

C22H33N7O — CID 126842945

IUPAC7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one
SMILESCn1ccc2c(NC3NC(N[C@@H]4CCCC[C@@H]4N)CC4CNNC(=O)C43)cccc21
InChIInChI=1S/C22H33N7O/c1-29-10-9-14-16(7-4-8-18(14)29)26-21-20-13(12-24-28-22(20)30)11-19(27-21)25-17-6-3-2-5-15(17)23/h4,7-10,13,15,17,19-21,24-27H,2-3,5-6,11-12,23H2,1H3,(H,28,30)/t13?,15-,17+,19?,20?,21?/m0/s1
InChIKeyMONMWZYBWFWLRK-UKTMXOIXSA-N
MW411.55 g/mol
LogP0.96
Rot. Bonds4

About 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one

7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one (PubChem CID 126842945) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one
PubChem CID126842945
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one
SMILESCn1ccc2c(NC3NC(N[C@@H]4CCCC[C@@H]4N)CC4CNNC(=O)C43)cccc21
InChIInChI=1S/C22H33N7O/c1-29-10-9-14-16(7-4-8-18(14)29)26-21-20-13(12-24-28-22(20)30)11-19(27-21)25-17-6-3-2-5-15(17)23/h4,7-10,13,15,17,19-21,24-27H,2-3,5-6,11-12,23H2,1H3,(H,28,30)/t13?,15-,17+,19?,20?,21?/m0/s1
InChIKeyMONMWZYBWFWLRK-UKTMXOIXSA-N
XLogP0.96
TPSA108.17 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one (CID 126842945) is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one is Cn1ccc2c(NC3NC(N[C@@H]4CCCC[C@@H]4N)CC4CNNC(=O)C43)cccc21.
What is the InChIKey of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one?
The InChIKey is MONMWZYBWFWLRK-UKTMXOIXSA-N. The full InChI is InChI=1S/C22H33N7O/c1-29-10-9-14-16(7-4-8-18(14)29)26-21-20-13(12-24-28-22(20)30)11-19(27-21)25-17-6-3-2-5-15(17)23/h4,7-10,13,15,17,19-21,24-27H,2-3,5-6,11-12,23H2,1H3,(H,28,30)/t13?,15-,17+,19?,20?,21?/m0/s1.
What are the key properties of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one?
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one has a molecular weight of 411.55 g/mol, XLogP of 0.96, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylindol-4-yl)amino]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 126842945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).