1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea

C23H24N4O4S — CID 1375323

IUPAC1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NC[C@H]1CCCO1)OCO3
InChIInChI=1S/C23H24N4O4S/c28-22-17(7-16-8-20-21(31-14-30-20)9-19(16)26-22)13-27(12-15-3-1-5-24-10-15)23(32)25-11-18-4-2-6-29-18/h1,3,5,7-10,18H,2,4,6,11-14H2,(H,25,32)(H,26,28)/t18-/m1/s1
InChIKeyAVAMDIGYPBVMIQ-GOSISDBHSA-N
MW452.54 g/mol
LogP2.71
Rot. Bonds6

About 1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea

1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1375323) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID1375323
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NC[C@H]1CCCO1)OCO3
InChIInChI=1S/C23H24N4O4S/c28-22-17(7-16-8-20-21(31-14-30-20)9-19(16)26-22)13-27(12-15-3-1-5-24-10-15)23(32)25-11-18-4-2-6-29-18/h1,3,5,7-10,18H,2,4,6,11-14H2,(H,25,32)(H,26,28)/t18-/m1/s1
InChIKeyAVAMDIGYPBVMIQ-GOSISDBHSA-N
XLogP2.71
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-furanylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(3-pyridinylmethyl)thiourea
CID 1146349
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(phenylmethyl)-1-(3-pyridinylmethyl)urea
CID 653290
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1149664
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 1437355
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 1437367
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3172263
3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3175626
1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3175725
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 1437364
7-{[2-(2-Pyridinyl)-1-pyrrolidinyl]methyl}[1,3]dioxolo[4,5-g]quinolin-6-ol
CID 56708605
7-[[methyl(1-pyrimidin-4-ylethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 56711742
7-[[methyl(1-pyridin-2-ylethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 56712401

Frequently Asked Questions

What is the IUPAC name of 1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 1375323) is 1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea is O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NC[C@H]1CCCO1)OCO3.
What is the InChIKey of 1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is AVAMDIGYPBVMIQ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24N4O4S/c28-22-17(7-16-8-20-21(31-14-30-20)9-19(16)26-22)13-27(12-15-3-1-5-24-10-15)23(32)25-11-18-4-2-6-29-18/h1,3,5,7-10,18H,2,4,6,11-14H2,(H,25,32)(H,26,28)/t18-/m1/s1.
What are the key properties of 1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea?
1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 452.54 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1375323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).