6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane

C46H46Br2N6O4 — CID 160964607

IUPAC6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane
SMILESC.O=C(OCC1c2ccccc2-c2ccccc21)N1CCC2(CC1)Cc1nc3cc(Br)ccc3c(=O)n1C2.O=c1c2ccc(Br)cc2nc2n1CC1(CCNCC1)C2
InChIInChI=1S/C30H26BrN3O3.C15H16BrN3O.CH4/c31-19-9-10-24-26(15-19)32-27-16-30(18-34(27)28(24)35)11-13-33(14-12-30)29(36)37-17-25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25;16-10-1-2-11-12(7-10)18-13-8-15(3-5-17-6-4-15)9-19(13)14(11)20;/h1-10,15,25H,11-14,16-18H2;1-2,7,17H,3-6,8-9H2;1H4
InChIKeySXLILTRGOLDMQQ-UHFFFAOYSA-N
MW906.72 g/mol
LogP8.47
Rot. Bonds2

About 6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane

6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane (PubChem CID 160964607) has the molecular formula C46H46Br2N6O4 and a molecular weight of 906.72 g/mol. Its IUPAC name is 6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane.

Molecular Properties

Compound Name6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane
PubChem CID160964607
Molecular FormulaC46H46Br2N6O4
Molecular Weight906.72 g/mol
Exact Mass904.19
IUPAC Name6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane
SMILESC.O=C(OCC1c2ccccc2-c2ccccc21)N1CCC2(CC1)Cc1nc3cc(Br)ccc3c(=O)n1C2.O=c1c2ccc(Br)cc2nc2n1CC1(CCNCC1)C2
InChIInChI=1S/C30H26BrN3O3.C15H16BrN3O.CH4/c31-19-9-10-24-26(15-19)32-27-16-30(18-34(27)28(24)35)11-13-33(14-12-30)29(36)37-17-25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25;16-10-1-2-11-12(7-10)18-13-8-15(3-5-17-6-4-15)9-19(13)14(11)20;/h1-10,15,25H,11-14,16-18H2;1-2,7,17H,3-6,8-9H2;1H4
InChIKeySXLILTRGOLDMQQ-UHFFFAOYSA-N
XLogP8.47
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.72
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
CID 118275293
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727
3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 146049077
9H-fluoren-9-ylmethyl (3S)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 125183653
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate
CID 136643763
5-(9H-fluoren-9-ylmethoxycarbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
CID 167737812
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303
4-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167725398
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-naphthalen-2-ylpiperidine-4-carboxylic acid
CID 74892117
4-(2-bromophenoxy)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 166000557

Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane?
The IUPAC name of 6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane (CID 160964607) is 6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane.
What is the SMILES notation for 6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane?
The canonical SMILES for 6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane is C.O=C(OCC1c2ccccc2-c2ccccc21)N1CCC2(CC1)Cc1nc3cc(Br)ccc3c(=O)n1C2.O=c1c2ccc(Br)cc2nc2n1CC1(CCNCC1)C2.
What is the InChIKey of 6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane?
The InChIKey is SXLILTRGOLDMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN3O3.C15H16BrN3O.CH4/c31-19-9-10-24-26(15-19)32-27-16-30(18-34(27)28(24)35)11-13-33(14-12-30)29(36)37-17-25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25;16-10-1-2-11-12(7-10)18-13-8-15(3-5-17-6-4-15)9-19(13)14(11)20;/h1-10,15,25H,11-14,16-18H2;1-2,7,17H,3-6,8-9H2;1H4.
What are the key properties of 6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane?
6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane has a molecular weight of 906.72 g/mol, XLogP of 8.47, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane is sourced from PubChem (CID 160964607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).