1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine

C42H54FN7 — CID 170093488

IUPAC1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine
SMILESC=CC(Cc1nc(CCC23CCCN2CCC3)nc(N2CCCn3nc(C(=C)N(C)C)cc3C2)c1CC)c1cccc2ccc(F)c(CC)c12
InChIInChI=1S/C42H54FN7/c1-7-30(35-15-10-14-31-16-17-36(43)33(8-2)40(31)35)26-38-34(9-3)41(45-39(44-38)18-21-42-19-11-23-49(42)24-12-20-42)48-22-13-25-50-32(28-48)27-37(46-50)29(4)47(5)6/h7,10,14-17,27,30H,1,4,8-9,11-13,18-26,28H2,2-3,5-6H3
InChIKeyURJCZUJONYHUAS-UHFFFAOYSA-N
MW675.94 g/mol
LogP8.11
Rot. Bonds12

About 1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine

1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine (PubChem CID 170093488) has the molecular formula C42H54FN7 and a molecular weight of 675.94 g/mol. Its IUPAC name is 1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine.

Molecular Properties

Compound Name1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine
PubChem CID170093488
Molecular FormulaC42H54FN7
Molecular Weight675.94 g/mol
Exact Mass675.44
IUPAC Name1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine
SMILESC=CC(Cc1nc(CCC23CCCN2CCC3)nc(N2CCCn3nc(C(=C)N(C)C)cc3C2)c1CC)c1cccc2ccc(F)c(CC)c12
InChIInChI=1S/C42H54FN7/c1-7-30(35-15-10-14-31-16-17-36(43)33(8-2)40(31)35)26-38-34(9-3)41(45-39(44-38)18-21-42-19-11-23-49(42)24-12-20-42)48-22-13-25-50-32(28-48)27-37(46-50)29(4)47(5)6/h7,10,14-17,27,30H,1,4,8-9,11-13,18-26,28H2,2-3,5-6H3
InChIKeyURJCZUJONYHUAS-UHFFFAOYSA-N
XLogP8.11
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.94
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine?
The IUPAC name of 1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine (CID 170093488) is 1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine.
What is the SMILES notation for 1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine?
The canonical SMILES for 1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine is C=CC(Cc1nc(CCC23CCCN2CCC3)nc(N2CCCn3nc(C(=C)N(C)C)cc3C2)c1CC)c1cccc2ccc(F)c(CC)c12.
What is the InChIKey of 1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine?
The InChIKey is URJCZUJONYHUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54FN7/c1-7-30(35-15-10-14-31-16-17-36(43)33(8-2)40(31)35)26-38-34(9-3)41(45-39(44-38)18-21-42-19-11-23-49(42)24-12-20-42)48-22-13-25-50-32(28-48)27-37(46-50)29(4)47(5)6/h7,10,14-17,27,30H,1,4,8-9,11-13,18-26,28H2,2-3,5-6H3.
What are the key properties of 1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine?
1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine has a molecular weight of 675.94 g/mol, XLogP of 8.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine is sourced from PubChem (CID 170093488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).