7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C35H49N5 — CID 164538725

IUPAC7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCCc1cccc2c1C(N1CCc3c(nc(CCC45CCCN4CCC5)nc3N3CCCCC(C)C3)C1)=CCC2
InChIInChI=1S/C35H49N5/c1-3-27-11-6-12-28-13-7-14-31(33(27)28)38-23-16-29-30(25-38)36-32(15-19-35-17-8-21-40(35)22-9-18-35)37-34(29)39-20-5-4-10-26(2)24-39/h6,11-12,14,26H,3-5,7-10,13,15-25H2,1-2H3
InChIKeyNVJCFVBQRBZNGD-UHFFFAOYSA-N
MW539.81 g/mol
LogP6.57
Rot. Bonds6

About 7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 164538725) has the molecular formula C35H49N5 and a molecular weight of 539.81 g/mol. Its IUPAC name is 7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID164538725
Molecular FormulaC35H49N5
Molecular Weight539.81 g/mol
Exact Mass539.40
IUPAC Name7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCCc1cccc2c1C(N1CCc3c(nc(CCC45CCCN4CCC5)nc3N3CCCCC(C)C3)C1)=CCC2
InChIInChI=1S/C35H49N5/c1-3-27-11-6-12-28-13-7-14-31(33(27)28)38-23-16-29-30(25-38)36-32(15-19-35-17-8-21-40(35)22-9-18-35)37-34(29)39-20-5-4-10-26(2)24-39/h6,11-12,14,26H,3-5,7-10,13,15-25H2,1-2H3
InChIKeyNVJCFVBQRBZNGD-UHFFFAOYSA-N
XLogP6.57
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.81
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

2-(2,6-dimethylphenyl)-N,N-dimethyl-6-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 71238924
N,2-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 50970675
2-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56896066
2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
CID 91841741
2-cyclohexyl-6-ethyl-N-[1-[10-[3-(2-fluoropropan-2-yl)phenyl]-2-methyl-2,7,9-triazabicyclo[6.5.0]trideca-1(13),8,10-trien-7-yl]ethenyl]pyrimidin-4-amine
CID 137401013
5-[2-(Azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine
CID 169255402
6-[(Z)-2-(8-ethyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]pyrimidin-4-amine
CID 170090779
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
1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine
CID 170622414
1-[3-[5-Ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine
CID 170623990
2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
CID 171640774
2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
CID 176712242

Frequently Asked Questions

What is the IUPAC name of 7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 164538725) is 7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CCc1cccc2c1C(N1CCc3c(nc(CCC45CCCN4CCC5)nc3N3CCCCC(C)C3)C1)=CCC2.
What is the InChIKey of 7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is NVJCFVBQRBZNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5/c1-3-27-11-6-12-28-13-7-14-31(33(27)28)38-23-16-29-30(25-38)36-32(15-19-35-17-8-21-40(35)22-9-18-35)37-34(29)39-20-5-4-10-26(2)24-39/h6,11-12,14,26H,3-5,7-10,13,15-25H2,1-2H3.
What are the key properties of 7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 539.81 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-ethyl-3,4-dihydronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4-(3-methylazepan-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 164538725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).