(2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione

C21H19N4O5- — CID 163156604

IUPAC(2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(N([O-])O)cc2)C(=O)[C@]31C
InChIInChI=1S/C21H19N4O5/c1-21-18-15(16-11-14(30-2)7-8-17(16)22-18)9-10-23(21)20(27)24(19(21)26)12-3-5-13(6-4-12)25(28)29/h3-8,11,22,28H,9-10H2,1-2H3/q-1/t21-/m0/s1
InChIKeyCVDHRZOFYFSFIQ-NRFANRHFSA-N
MW407.41 g/mol
LogP3.11
Rot. Bonds3

About (2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione

(2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione (PubChem CID 163156604) has the molecular formula C21H19N4O5- and a molecular weight of 407.41 g/mol. Its IUPAC name is (2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione.

Molecular Properties

Compound Name(2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
PubChem CID163156604
Molecular FormulaC21H19N4O5-
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name(2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(N([O-])O)cc2)C(=O)[C@]31C
InChIInChI=1S/C21H19N4O5/c1-21-18-15(16-11-14(30-2)7-8-17(16)22-18)9-10-23(21)20(27)24(19(21)26)12-3-5-13(6-4-12)25(28)29/h3-8,11,22,28H,9-10H2,1-2H3/q-1/t21-/m0/s1
InChIKeyCVDHRZOFYFSFIQ-NRFANRHFSA-N
XLogP3.11
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 7091133
N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide
CID 6570708
4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide
CID 40872607
methyl 4,5-dimethoxy-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzoate
CID 6570979
(2S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 42108616
12-methoxy-2-methyl-4-(4-methylphenyl)sulfonyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 3803519
(2S)-4-(4-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 7091426
N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide
CID 3678141
N-[3-(dimethylamino)propyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide
CID 5129868
2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide
CID 3749392
4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzoic acid
CID 3801996
N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide
CID 6571493

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione?
The IUPAC name of (2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione (CID 163156604) is (2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione.
What is the SMILES notation for (2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione?
The canonical SMILES for (2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(N([O-])O)cc2)C(=O)[C@]31C.
What is the InChIKey of (2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione?
The InChIKey is CVDHRZOFYFSFIQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N4O5/c1-21-18-15(16-11-14(30-2)7-8-17(16)22-18)9-10-23(21)20(27)24(19(21)26)12-3-5-13(6-4-12)25(28)29/h3-8,11,22,28H,9-10H2,1-2H3/q-1/t21-/m0/s1.
What are the key properties of (2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione?
(2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione has a molecular weight of 407.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione is sourced from PubChem (CID 163156604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).