11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one

C23H22N2O5 — CID 177432205

IUPAC11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one
SMILESCOc1ccccc1C1c2oc(CO)cc(=O)c2Oc2nc3c(c(N)c21)CCCC3
InChIInChI=1S/C23H22N2O5/c1-28-17-9-5-3-7-14(17)18-19-20(24)13-6-2-4-8-15(13)25-23(19)30-21-16(27)10-12(11-26)29-22(18)21/h3,5,7,9-10,18,26H,2,4,6,8,11H2,1H3,(H2,24,25)
InChIKeyMITYROHUPHBGDO-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.28
Rot. Bonds3

About 11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one

11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one (PubChem CID 177432205) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one.

Molecular Properties

Compound Name11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one
PubChem CID177432205
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one
SMILESCOc1ccccc1C1c2oc(CO)cc(=O)c2Oc2nc3c(c(N)c21)CCCC3
InChIInChI=1S/C23H22N2O5/c1-28-17-9-5-3-7-14(17)18-19-20(24)13-6-2-4-8-15(13)25-23(19)30-21-16(27)10-12(11-26)29-22(18)21/h3,5,7,9-10,18,26H,2,4,6,8,11H2,1H3,(H2,24,25)
InChIKeyMITYROHUPHBGDO-UHFFFAOYSA-N
XLogP3.28
TPSA107.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one with MolForge

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Related Compounds

15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
CID 72708003
(4S)-2-amino-6-(hydroxymethyl)-4-(4-methoxyphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 1478081
11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine
CID 118724700
methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 7357224
15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
CID 72708067
propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 163157262
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 42583874
2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 170838445
methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 4915712
2,3-dimethoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine
CID 63351751
2-(2-methylphenoxy)acetic acid;1,2,3,4-tetrahydroacridin-9-amine
CID 51072137
methyl (4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 947403

Frequently Asked Questions

What is the IUPAC name of 11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one?
The IUPAC name of 11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one (CID 177432205) is 11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one.
What is the SMILES notation for 11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one?
The canonical SMILES for 11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one is COc1ccccc1C1c2oc(CO)cc(=O)c2Oc2nc3c(c(N)c21)CCCC3.
What is the InChIKey of 11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one?
The InChIKey is MITYROHUPHBGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-28-17-9-5-3-7-14(17)18-19-20(24)13-6-2-4-8-15(13)25-23(19)30-21-16(27)10-12(11-26)29-22(18)21/h3,5,7,9-10,18,26H,2,4,6,8,11H2,1H3,(H2,24,25).
What are the key properties of 11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one?
11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one has a molecular weight of 406.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-6-(hydroxymethyl)-9-(2-methoxyphenyl)-2,7-dioxa-18-azatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),5,10,12(17)-pentaen-4-one is sourced from PubChem (CID 177432205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).