1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine

C39H49FN8 — CID 167115694

IUPAC1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine
SMILESC=C(N(C)C)n1cc2c(n1)CCCN(c1nc(CCC34CCCN3CCC4)nc3c1CCN(c1cccc4ccc(F)c(CC)c14)C3)C2
InChIInChI=1S/C39H49FN8/c1-5-30-32(40)14-13-28-10-6-12-35(37(28)30)45-23-16-31-34(26-45)41-36(15-19-39-17-8-21-47(39)22-9-18-39)42-38(31)46-20-7-11-33-29(24-46)25-48(43-33)27(2)44(3)4/h6,10,12-14,25H,2,5,7-9,11,15-24,26H2,1,3-4H3
InChIKeyWGWWPWWZXABQCT-UHFFFAOYSA-N
MW648.88 g/mol
LogP6.59
Rot. Bonds8

About 1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine

1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine (PubChem CID 167115694) has the molecular formula C39H49FN8 and a molecular weight of 648.88 g/mol. Its IUPAC name is 1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine.

Molecular Properties

Compound Name1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine
PubChem CID167115694
Molecular FormulaC39H49FN8
Molecular Weight648.88 g/mol
Exact Mass648.41
IUPAC Name1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine
SMILESC=C(N(C)C)n1cc2c(n1)CCCN(c1nc(CCC34CCCN3CCC4)nc3c1CCN(c1cccc4ccc(F)c(CC)c14)C3)C2
InChIInChI=1S/C39H49FN8/c1-5-30-32(40)14-13-28-10-6-12-35(37(28)30)45-23-16-31-34(26-45)41-36(15-19-39-17-8-21-47(39)22-9-18-39)42-38(31)46-20-7-11-33-29(24-46)25-48(43-33)27(2)44(3)4/h6,10,12-14,25H,2,5,7-9,11,15-24,26H2,1,3-4H3
InChIKeyWGWWPWWZXABQCT-UHFFFAOYSA-N
XLogP6.59
TPSA56.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.88
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-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-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine?
The IUPAC name of 1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine (CID 167115694) is 1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine.
What is the SMILES notation for 1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine?
The canonical SMILES for 1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine is C=C(N(C)C)n1cc2c(n1)CCCN(c1nc(CCC34CCCN3CCC4)nc3c1CCN(c1cccc4ccc(F)c(CC)c14)C3)C2.
What is the InChIKey of 1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine?
The InChIKey is WGWWPWWZXABQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49FN8/c1-5-30-32(40)14-13-28-10-6-12-35(37(28)30)45-23-16-31-34(26-45)41-36(15-19-39-17-8-21-47(39)22-9-18-39)42-38(31)46-20-7-11-33-29(24-46)25-48(43-33)27(2)44(3)4/h6,10,12-14,25H,2,5,7-9,11,15-24,26H2,1,3-4H3.
What are the key properties of 1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine?
1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine has a molecular weight of 648.88 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-2-yl]-N,N-dimethylethenamine is sourced from PubChem (CID 167115694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).