(2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide

C23H23N3O3 — CID 70775162

IUPAC(2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(-c2nc3cc4c(cc3cc2CN2CCC[C@H]2C(N)=O)OCO4)c1
InChIInChI=1S/C23H23N3O3/c1-14-4-2-5-15(8-14)22-17(12-26-7-3-6-19(26)23(24)27)9-16-10-20-21(29-13-28-20)11-18(16)25-22/h2,4-5,8-11,19H,3,6-7,12-13H2,1H3,(H2,24,27)/t19-/m0/s1
InChIKeyUMORHQFHLXEAKR-IBGZPJMESA-N
MW389.46 g/mol
LogP3.39
Rot. Bonds4

About (2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 70775162) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID70775162
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(-c2nc3cc4c(cc3cc2CN2CCC[C@H]2C(N)=O)OCO4)c1
InChIInChI=1S/C23H23N3O3/c1-14-4-2-5-15(8-14)22-17(12-26-7-3-6-19(26)23(24)27)9-16-10-20-21(29-13-28-20)11-18(16)25-22/h2,4-5,8-11,19H,3,6-7,12-13H2,1H3,(H2,24,27)/t19-/m0/s1
InChIKeyUMORHQFHLXEAKR-IBGZPJMESA-N
XLogP3.39
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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2-(1,3-Benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4687521
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Aminotadalafil
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5-Ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione
CID 10763844
tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 56955192
(1S)-20-methoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
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N-Butyl nortadalafil
CID 11059087
1-Methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide (CID 70775162) is (2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide is Cc1cccc(-c2nc3cc4c(cc3cc2CN2CCC[C@H]2C(N)=O)OCO4)c1.
What is the InChIKey of (2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is UMORHQFHLXEAKR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N3O3/c1-14-4-2-5-15(8-14)22-17(12-26-7-3-6-19(26)23(24)27)9-16-10-20-21(29-13-28-20)11-18(16)25-22/h2,4-5,8-11,19H,3,6-7,12-13H2,1H3,(H2,24,27)/t19-/m0/s1.
What are the key properties of (2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(3-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70775162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).