N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline

C23H28N2O3 — CID 987530

IUPACN,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline
SMILESCN(C)c1ccc([C@@H]2C[C@](C)(N3CCCC3)Oc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C23H28N2O3/c1-23(25-10-4-5-11-25)14-19(16-6-8-17(9-7-16)24(2)3)18-12-21-22(27-15-26-21)13-20(18)28-23/h6-9,12-13,19H,4-5,10-11,14-15H2,1-3H3/t19-,23+/m0/s1
InChIKeyMMXOGJYYUBSYLU-WMZHIEFXSA-N
MW380.49 g/mol
LogP4.21
Rot. Bonds3

About N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline

N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline (PubChem CID 987530) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline
PubChem CID987530
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC NameN,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline
SMILESCN(C)c1ccc([C@@H]2C[C@](C)(N3CCCC3)Oc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C23H28N2O3/c1-23(25-10-4-5-11-25)14-19(16-6-8-17(9-7-16)24(2)3)18-12-21-22(27-15-26-21)13-20(18)28-23/h6-9,12-13,19H,4-5,10-11,14-15H2,1-3H3/t19-,23+/m0/s1
InChIKeyMMXOGJYYUBSYLU-WMZHIEFXSA-N
XLogP4.21
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(6R,8R)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline
CID 987535
1-[(6R,8R)-8-(4-methoxyphenyl)-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 92855581
(6S,8S)-6-methoxy-8-(4-methoxyphenyl)-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene
CID 6993164
1-[(6S,7R,8R)-8-(4-bromophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 98747475
1-[(6R,7R,8R)-8-(4-methoxyphenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 7601810
1-[(6R,7R,8R)-8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 28908695
1-[8-(3,4-dichlorophenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 3751695
(6R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 6993170
2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane
CID 142018936
8-(4-methoxyphenyl)-6,6,7-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene
CID 18337459
1-[8-(4-methoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrole
CID 25135888
N-[1-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]cyclohexyl]-4-(dimethylamino)benzamide
CID 1493626

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline (CID 987530) is N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline is CN(C)c1ccc([C@@H]2C[C@](C)(N3CCCC3)Oc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline?
The InChIKey is MMXOGJYYUBSYLU-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(25-10-4-5-11-25)14-19(16-6-8-17(9-7-16)24(2)3)18-12-21-22(27-15-26-21)13-20(18)28-23/h6-9,12-13,19H,4-5,10-11,14-15H2,1-3H3/t19-,23+/m0/s1.
What are the key properties of N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline?
N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline has a molecular weight of 380.49 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(6R,8S)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]aniline is sourced from PubChem (CID 987530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).