(8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C26H29N4O5- — CID 163176118

IUPAC(8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC(C)OCCCN1CC(=O)N2C(c3cccc(N([O-])O)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C26H29N4O5/c1-16(2)35-12-6-11-28-15-23(31)29-22(26(28)32)14-20-19-9-3-4-10-21(19)27-24(20)25(29)17-7-5-8-18(13-17)30(33)34/h3-5,7-10,13,16,22,25,27,33H,6,11-12,14-15H2,1-2H3/q-1/t22-,25?/m0/s1
InChIKeyQWNTYOVZDORUBN-XADRRFQNSA-N
MW477.54 g/mol
LogP3.36
Rot. Bonds7

About (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 163176118) has the molecular formula C26H29N4O5- and a molecular weight of 477.54 g/mol. Its IUPAC name is (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID163176118
Molecular FormulaC26H29N4O5-
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name(8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC(C)OCCCN1CC(=O)N2C(c3cccc(N([O-])O)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C26H29N4O5/c1-16(2)35-12-6-11-28-15-23(31)29-22(26(28)32)14-20-19-9-3-4-10-21(19)27-24(20)25(29)17-7-5-8-18(13-17)30(33)34/h3-5,7-10,13,16,22,25,27,33H,6,11-12,14-15H2,1-2H3/q-1/t22-,25?/m0/s1
InChIKeyQWNTYOVZDORUBN-XADRRFQNSA-N
XLogP3.36
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(8S)-6-butyl-2-[3-[hydroxy(oxido)amino]phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163175501
2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3763052
(8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163127920
2-[3-[hydroxy(oxido)amino]phenyl]-6-(2-morpholin-4-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163169543
3-[(8S)-6-(3-ethoxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
CID 163122840
methyl 4-[(2S,8R)-6-(3-methoxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
CID 6568399
6-[3-(dimethylamino)propyl]-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 5200063
(8R)-6-hexyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639217
(8R)-6-pentyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639246
N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide
CID 163137391
6-(3-methoxypropyl)-2-naphthalen-1-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3840169
2-(3,4-dimethoxyphenyl)-6-(3-hydroxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803014

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 163176118) is (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CC(C)OCCCN1CC(=O)N2C(c3cccc(N([O-])O)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O.
What is the InChIKey of (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is QWNTYOVZDORUBN-XADRRFQNSA-N. The full InChI is InChI=1S/C26H29N4O5/c1-16(2)35-12-6-11-28-15-23(31)29-22(26(28)32)14-20-19-9-3-4-10-21(19)27-24(20)25(29)17-7-5-8-18(13-17)30(33)34/h3-5,7-10,13,16,22,25,27,33H,6,11-12,14-15H2,1-2H3/q-1/t22-,25?/m0/s1.
What are the key properties of (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 477.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 163176118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).