3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one

C27H29N3O4 — CID 26661028

IUPAC3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
SMILESO=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H29N3O4/c31-26(29-13-5-6-22(29)18-9-11-23-24(17-18)34-15-14-33-23)19-8-10-20-21(16-19)28-25-7-3-1-2-4-12-30(25)27(20)32/h8-11,16-17,22H,1-7,12-15H2/t22-/m1/s1
InChIKeyYWIMJZFKWZWTFB-JOCHJYFZSA-N
MW459.55 g/mol
LogP4.26
Rot. Bonds2

About 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one

3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one (PubChem CID 26661028) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one.

Molecular Properties

Compound Name3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
PubChem CID26661028
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
SMILESO=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H29N3O4/c31-26(29-13-5-6-22(29)18-9-11-23-24(17-18)34-15-14-33-23)19-8-10-20-21(16-19)28-25-7-3-1-2-4-12-30(25)27(20)32/h8-11,16-17,22H,1-7,12-15H2/t22-/m1/s1
InChIKeyYWIMJZFKWZWTFB-JOCHJYFZSA-N
XLogP4.26
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one with MolForge

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Related Compounds

3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 55530016
3-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 40508071
2H-benzotriazol-5-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130242
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid
CID 120514015
3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 60574820
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 9320558
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 39911890
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one
CID 17419757
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone
CID 52504913
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The IUPAC name of 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one (CID 26661028) is 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one.
What is the SMILES notation for 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The canonical SMILES for 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one is O=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCC[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The InChIKey is YWIMJZFKWZWTFB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-26(29-13-5-6-22(29)18-9-11-23-24(17-18)34-15-14-33-23)19-8-10-20-21(16-19)28-25-7-3-1-2-4-12-30(25)27(20)32/h8-11,16-17,22H,1-7,12-15H2/t22-/m1/s1.
What are the key properties of 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one has a molecular weight of 459.55 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one is sourced from PubChem (CID 26661028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).