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

C32H45FN6 — CID 171640754

IUPAC4'-(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
SMILESCC1(C)CCCN(c2nc(CCC34CCCN3CC(F)C4)nc3c2CCC2(CCCc4ccc(N)nc42)C3)C1
InChIInChI=1S/C32H45FN6/c1-30(2)11-4-16-38(21-30)29-24-9-14-31(12-3-6-22-7-8-26(34)36-28(22)31)19-25(24)35-27(37-29)10-15-32-13-5-17-39(32)20-23(33)18-32/h7-8,23H,3-6,9-21H2,1-2H3,(H2,34,36)
InChIKeySBEDAAJIRJVRME-UHFFFAOYSA-N
MW532.75 g/mol
LogP5.35
Rot. Bonds4

About 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

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 (PubChem CID 171640754) has the molecular formula C32H45FN6 and a molecular weight of 532.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4'-(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
PubChem CID171640754
Molecular FormulaC32H45FN6
Molecular Weight532.75 g/mol
Exact Mass532.37
IUPAC Name4'-(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
SMILESCC1(C)CCCN(c2nc(CCC34CCCN3CC(F)C4)nc3c2CCC2(CCCc4ccc(N)nc42)C3)C1
InChIInChI=1S/C32H45FN6/c1-30(2)11-4-16-38(21-30)29-24-9-14-31(12-3-6-22-7-8-26(34)36-28(22)31)19-25(24)35-27(37-29)10-15-32-13-5-17-39(32)20-23(33)18-32/h7-8,23H,3-6,9-21H2,1-2H3,(H2,34,36)
InChIKeySBEDAAJIRJVRME-UHFFFAOYSA-N
XLogP5.35
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 11678000
1-(2-Fluoro-6-methylpyrimidin-4-yl)-7-phenyl-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 11716739
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
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]-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-4'-(3-cyano-3-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 176712336
2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-(3-piperidin-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712388
2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-piperidin-1-ylazetidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712547
2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-pyrrolidin-1-ylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712552

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCCN(c2nc(CCC34CCCN3CC(F)C4)nc3c2CCC2(CCCc4ccc(N)nc42)C3)C1.
What is the InChIKey of 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?
The InChIKey is SBEDAAJIRJVRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN6/c1-30(2)11-4-16-38(21-30)29-24-9-14-31(12-3-6-22-7-8-26(34)36-28(22)31)19-25(24)35-27(37-29)10-15-32-13-5-17-39(32)20-23(33)18-32/h7-8,23H,3-6,9-21H2,1-2H3,(H2,34,36).
What are the key properties of 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?
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 has a molecular weight of 532.75 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171640754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).