1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C31H28BrN3O — CID 3336210

IUPAC1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)C(c2ccccc2)C(C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccc(Br)cc3C=CC21
InChIInChI=1S/C31H28BrN3O/c32-24-7-8-25-23(13-24)6-9-26-31(17-33,18-34)27(22-4-2-1-3-5-22)28(35(25)26)29(36)30-14-19-10-20(15-30)12-21(11-19)16-30/h1-9,13,19-21,26-28H,10-12,14-16H2
InChIKeyWFMPFVUBSRWUON-UHFFFAOYSA-N
MW538.49 g/mol
LogP6.64
Rot. Bonds3

About 1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 3336210) has the molecular formula C31H28BrN3O and a molecular weight of 538.49 g/mol. Its IUPAC name is 1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID3336210
Molecular FormulaC31H28BrN3O
Molecular Weight538.49 g/mol
Exact Mass537.14
IUPAC Name1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)C(c2ccccc2)C(C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccc(Br)cc3C=CC21
InChIInChI=1S/C31H28BrN3O/c32-24-7-8-25-23(13-24)6-9-26-31(17-33,18-34)27(22-4-2-1-3-5-22)28(35(25)26)29(36)30-14-19-10-20(15-30)12-21(11-19)16-30/h1-9,13,19-21,26-28H,10-12,14-16H2
InChIKeyWFMPFVUBSRWUON-UHFFFAOYSA-N
XLogP6.64
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3aR)-1-(adamantane-1-carbonyl)-7-chloro-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 40905191
1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 56698498
(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5284685
(1R,2S,3aR)-1-(adamantane-1-carbonyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 98893699
1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5028793
1-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3582692
1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3125649
(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 40618014
(1S,2S,3aS)-1-benzoyl-7-chloro-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7039556
1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3678781
7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3697208
(1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6552428

Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of 1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 3336210) is 1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for 1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for 1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)C(c2ccccc2)C(C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccc(Br)cc3C=CC21.
What is the InChIKey of 1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is WFMPFVUBSRWUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN3O/c32-24-7-8-25-23(13-24)6-9-26-31(17-33,18-34)27(22-4-2-1-3-5-22)28(35(25)26)29(36)30-14-19-10-20(15-30)12-21(11-19)16-30/h1-9,13,19-21,26-28H,10-12,14-16H2.
What are the key properties of 1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 538.49 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 3336210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).