1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one

C25H34N6O — CID 171153898

IUPAC1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one
SMILESCc1nn2cnnc2c(C)c1CCC(=O)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C25H34N6O/c1-16-21(17(2)28-31-15-26-27-25(16)31)8-9-23(32)30-11-5-6-18-12-19-13-20(24(18)30)14-29-10-4-3-7-22(19)29/h12,15,19-20,22,24H,3-11,13-14H2,1-2H3/t19?,20?,22-,24-/m1/s1
InChIKeyBFAURSZAVUNUMG-ZWHIFUDYSA-N
MW434.59 g/mol
LogP3.10
Rot. Bonds3

About 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one

1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one (PubChem CID 171153898) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one
PubChem CID171153898
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one
SMILESCc1nn2cnnc2c(C)c1CCC(=O)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C25H34N6O/c1-16-21(17(2)28-31-15-26-27-25(16)31)8-9-23(32)30-11-5-6-18-12-19-13-20(24(18)30)14-29-10-4-3-7-22(19)29/h12,15,19-20,22,24H,3-11,13-14H2,1-2H3/t19?,20?,22-,24-/m1/s1
InChIKeyBFAURSZAVUNUMG-ZWHIFUDYSA-N
XLogP3.10
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one with MolForge

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Related Compounds

1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 163091874
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 154808973
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 154808921
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
2-(4-chlorophenyl)-1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)ethanone
CID 162914285
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 124939409
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 171153890
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423
2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 146032434

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one?
The IUPAC name of 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one (CID 171153898) is 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one.
What is the SMILES notation for 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one?
The canonical SMILES for 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one is Cc1nn2cnnc2c(C)c1CCC(=O)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one?
The InChIKey is BFAURSZAVUNUMG-ZWHIFUDYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-16-21(17(2)28-31-15-26-27-25(16)31)8-9-23(32)30-11-5-6-18-12-19-13-20(24(18)30)14-29-10-4-3-7-22(19)29/h12,15,19-20,22,24H,3-11,13-14H2,1-2H3/t19?,20?,22-,24-/m1/s1.
What are the key properties of 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one?
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one has a molecular weight of 434.59 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propan-1-one is sourced from PubChem (CID 171153898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).