7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C24H24N6O4 — CID 1454869

IUPAC7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1CCc1ccccc1)N1CCOCC1)OCO3
InChIInChI=1S/C24H24N6O4/c31-24-18(12-17-13-20-21(34-15-33-20)14-19(17)25-24)22(29-8-10-32-11-9-29)23-26-27-28-30(23)7-6-16-4-2-1-3-5-16/h1-5,12-14,22H,6-11,15H2,(H,25,31)/t22-/m0/s1
InChIKeySBMUURJBKAYXTH-QFIPXVFZSA-N
MW460.49 g/mol
LogP1.91
Rot. Bonds6

About 7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1454869) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID1454869
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1CCc1ccccc1)N1CCOCC1)OCO3
InChIInChI=1S/C24H24N6O4/c31-24-18(12-17-13-20-21(34-15-33-20)14-19(17)25-24)22(29-8-10-32-11-9-29)23-26-27-28-30(23)7-6-16-4-2-1-3-5-16/h1-5,12-14,22H,6-11,15H2,(H,25,31)/t22-/m0/s1
InChIKeySBMUURJBKAYXTH-QFIPXVFZSA-N
XLogP1.91
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-methyl-3-[(R)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1454854
7-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 28503490
7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551263
7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 40587326
8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161381
7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183690
8-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161395
7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1160862
6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1471129
7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183603
3-[(1-benzyltetrazol-5-yl)-morpholin-4-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 3175526
6-methoxy-3-[(R)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 98100892

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1454869) is 7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1CCc1ccccc1)N1CCOCC1)OCO3.
What is the InChIKey of 7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is SBMUURJBKAYXTH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N6O4/c31-24-18(12-17-13-20-21(34-15-33-20)14-19(17)25-24)22(29-8-10-32-11-9-29)23-26-27-28-30(23)7-6-16-4-2-1-3-5-16/h1-5,12-14,22H,6-11,15H2,(H,25,31)/t22-/m0/s1.
What are the key properties of 7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 460.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1454869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).