ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline

C40H50N8 — CID 162766429

IUPACethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline
SMILESC=CN.Cc1cc2c(c(-c3ccc4c(N5CC6CCC(C5)N6c5cnn(C)c5)nc(CCC56CCCN5CCC6)nc4c3)c1)C=CCC2
InChIInChI=1S/C38H45N7.C2H5N/c1-26-19-27-7-3-4-8-32(27)34(20-26)28-9-12-33-35(21-28)40-36(13-16-38-14-5-17-44(38)18-6-15-38)41-37(33)43-24-29-10-11-30(25-43)45(29)31-22-39-42(2)23-31;1-2-3/h4,8-9,12,19-23,29-30H,3,5-7,10-11,13-18,24-25H2,1-2H3;2H,1,3H2
InChIKeyWPXJISPBUJPKAM-UHFFFAOYSA-N
MW642.90 g/mol
LogP6.81
Rot. Bonds6

About ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline

ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline (PubChem CID 162766429) has the molecular formula C40H50N8 and a molecular weight of 642.90 g/mol. Its IUPAC name is ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline.

Molecular Properties

Compound Nameethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline
PubChem CID162766429
Molecular FormulaC40H50N8
Molecular Weight642.90 g/mol
Exact Mass642.42
IUPAC Nameethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline
SMILESC=CN.Cc1cc2c(c(-c3ccc4c(N5CC6CCC(C5)N6c5cnn(C)c5)nc(CCC56CCCN5CCC6)nc4c3)c1)C=CCC2
InChIInChI=1S/C38H45N7.C2H5N/c1-26-19-27-7-3-4-8-32(27)34(20-26)28-9-12-33-35(21-28)40-36(13-16-38-14-5-17-44(38)18-6-15-38)41-37(33)43-24-29-10-11-30(25-43)45(29)31-22-39-42(2)23-31;1-2-3/h4,8-9,12,19-23,29-30H,3,5-7,10-11,13-18,24-25H2,1-2H3;2H,1,3H2
InChIKeyWPXJISPBUJPKAM-UHFFFAOYSA-N
XLogP6.81
TPSA79.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.90
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline with MolForge

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Related Compounds

6-(5-amino-4-methylpyridin-3-yl)-N3-(5,6-dihydro-11H-imidazo[1,2-a]pyrazolo[1,5-d][1,4]diazepin-8-yl)-7-fluoroisoquinoline-3,8-diamine
CID 135343348
N'-[7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-2-ethylquinolin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 156304094
4-N-(8-methylcinnolin-4-yl)-2-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidine-2,4-diamine
CID 163404122
4-N-(8-methylcinnolin-4-yl)-2-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidine-2,4-diamine
CID 163404139
2-{1-[(6-methyl-5-quinolinyl)methyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56896874
12-[2-[7,8-Diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-methyl-4,9,16-triaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 123631446
12-[2-[7,8-Diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-ethyl-6,9,22-triaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 123704958
7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
CID 135343668
7-fluoro-6-(8-fluoro-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
CID 140921256
7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
CID 140921520
6-[2-[2-(ethenylamino)ethyl]hex-5-enyl]-7-ethyl-N-[4-[[1-(2-ethylpyrimidin-5-yl)pyrazol-3-yl]methyl]-2-fluorophenyl]quinazolin-4-amine
CID 156371071
N-[4-[[1-(2-cyclopropylpyrimidin-5-yl)pyrazol-3-yl]methyl]-2-fluorophenyl]-6-[2-[2-(ethenylamino)ethyl]hex-5-enyl]-7-ethylquinazolin-4-amine
CID 156371072

Frequently Asked Questions

What is the IUPAC name of ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline?
The IUPAC name of ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline (CID 162766429) is ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline.
What is the SMILES notation for ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline?
The canonical SMILES for ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline is C=CN.Cc1cc2c(c(-c3ccc4c(N5CC6CCC(C5)N6c5cnn(C)c5)nc(CCC56CCCN5CCC6)nc4c3)c1)C=CCC2.
What is the InChIKey of ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline?
The InChIKey is WPXJISPBUJPKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N7.C2H5N/c1-26-19-27-7-3-4-8-32(27)34(20-26)28-9-12-33-35(21-28)40-36(13-16-38-14-5-17-44(38)18-6-15-38)41-37(33)43-24-29-10-11-30(25-43)45(29)31-22-39-42(2)23-31;1-2-3/h4,8-9,12,19-23,29-30H,3,5-7,10-11,13-18,24-25H2,1-2H3;2H,1,3H2.
What are the key properties of ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline?
ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline has a molecular weight of 642.90 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethenamine;2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-(3-methyl-5,6-dihydronaphthalen-1-yl)-4-[8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazoline is sourced from PubChem (CID 162766429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).