3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile

C36H55FN6 — CID 171640501

IUPAC3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile
SMILESC#N.CC12CCCN1CC(F)C2.CCCc1ccc(N)cc1C1CCc2c(nc(CC)nc2N2CCCC(C)(C)CC2)C1
InChIInChI=1S/C27H40N4.C8H14FN.CHN/c1-5-8-19-9-11-21(28)18-23(19)20-10-12-22-24(17-20)29-25(6-2)30-26(22)31-15-7-13-27(3,4)14-16-31;1-8-3-2-4-10(8)6-7(9)5-8;1-2/h9,11,18,20H,5-8,10,12-17,28H2,1-4H3;7H,2-6H2,1H3;1H
InChIKeyRHKCDCDGEGAPAU-UHFFFAOYSA-N
MW590.88 g/mol
LogP7.59
Rot. Bonds5

About 3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile

3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile (PubChem CID 171640501) has the molecular formula C36H55FN6 and a molecular weight of 590.88 g/mol. Its IUPAC name is 3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile.

Molecular Properties

Compound Name3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile
PubChem CID171640501
Molecular FormulaC36H55FN6
Molecular Weight590.88 g/mol
Exact Mass590.45
IUPAC Name3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile
SMILESC#N.CC12CCCN1CC(F)C2.CCCc1ccc(N)cc1C1CCc2c(nc(CC)nc2N2CCCC(C)(C)CC2)C1
InChIInChI=1S/C27H40N4.C8H14FN.CHN/c1-5-8-19-9-11-21(28)18-23(19)20-10-12-22-24(17-20)29-25(6-2)30-26(22)31-15-7-13-27(3,4)14-16-31;1-8-3-2-4-10(8)6-7(9)5-8;1-2/h9,11,18,20H,5-8,10,12-17,28H2,1-4H3;7H,2-6H2,1H3;1H
InChIKeyRHKCDCDGEGAPAU-UHFFFAOYSA-N
XLogP7.59
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.88
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile with MolForge

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Related Compounds

24,33-difluoro-8-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-amine
CID 170957340
2-[1-[6-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperidin-3-yl]acetonitrile
CID 171640626
4'-(3,3-dimethylpiperidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-quinoline-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
CID 171640754
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-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 171640776
2-amino-4'-(azepan-1-yl)-2'-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 171640899
4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine
CID 171641098
2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712230
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
2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712245
2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-methyl-3-propylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712293
2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712311

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile?
The IUPAC name of 3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile (CID 171640501) is 3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile.
What is the SMILES notation for 3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile?
The canonical SMILES for 3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile is C#N.CC12CCCN1CC(F)C2.CCCc1ccc(N)cc1C1CCc2c(nc(CC)nc2N2CCCC(C)(C)CC2)C1.
What is the InChIKey of 3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile?
The InChIKey is RHKCDCDGEGAPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4.C8H14FN.CHN/c1-5-8-19-9-11-21(28)18-23(19)20-10-12-22-24(17-20)29-25(6-2)30-26(22)31-15-7-13-27(3,4)14-16-31;1-8-3-2-4-10(8)6-7(9)5-8;1-2/h9,11,18,20H,5-8,10,12-17,28H2,1-4H3;7H,2-6H2,1H3;1H.
What are the key properties of 3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile?
3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile has a molecular weight of 590.88 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4-dimethylazepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-propylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;formonitrile is sourced from PubChem (CID 171640501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).