8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C33H36N6O5 — CID 1436431

IUPAC8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCOc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)[C@H](c2nnnn2Cc2ccc(OC)cc2)C(C)C)cc1
InChIInChI=1S/C33H36N6O5/c1-21(2)31(32-35-36-37-39(32)19-23-7-11-27(42-4)12-8-23)38(18-22-5-9-26(41-3)10-6-22)20-25-15-24-16-29-30(44-14-13-43-29)17-28(24)34-33(25)40/h5-12,15-17,21,31H,13-14,18-20H2,1-4H3,(H,34,40)/t31-/m0/s1
InChIKeyHAUGHMKRRJIIQL-HKBQPEDESA-N
MW596.69 g/mol
LogP4.75
Rot. Bonds11

About 8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 1436431) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is 8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID1436431
Molecular FormulaC33H36N6O5
Molecular Weight596.69 g/mol
Exact Mass596.27
IUPAC Name8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCOc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)[C@H](c2nnnn2Cc2ccc(OC)cc2)C(C)C)cc1
InChIInChI=1S/C33H36N6O5/c1-21(2)31(32-35-36-37-39(32)19-23-7-11-27(42-4)12-8-23)38(18-22-5-9-26(41-3)10-6-22)20-25-15-24-16-29-30(44-14-13-43-29)17-28(24)34-33(25)40/h5-12,15-17,21,31H,13-14,18-20H2,1-4H3,(H,34,40)/t31-/m0/s1
InChIKeyHAUGHMKRRJIIQL-HKBQPEDESA-N
XLogP4.75
TPSA116.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.69
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one with MolForge

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Related Compounds

8-[[2-hydroxyethyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3203169
8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464880
8-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161363
ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate
CID 1438138
7-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1438217
3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1079800
7-[[(2-chlorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1438116
3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200841
3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98103672
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199444
3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199773
3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464556

Frequently Asked Questions

What is the IUPAC name of 8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 1436431) is 8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)[C@H](c2nnnn2Cc2ccc(OC)cc2)C(C)C)cc1.
What is the InChIKey of 8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is HAUGHMKRRJIIQL-HKBQPEDESA-N. The full InChI is InChI=1S/C33H36N6O5/c1-21(2)31(32-35-36-37-39(32)19-23-7-11-27(42-4)12-8-23)38(18-22-5-9-26(41-3)10-6-22)20-25-15-24-16-29-30(44-14-13-43-29)17-28(24)34-33(25)40/h5-12,15-17,21,31H,13-14,18-20H2,1-4H3,(H,34,40)/t31-/m0/s1.
What are the key properties of 8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 596.69 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 1436431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).