(8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C29H26N4O4 — CID 40911214

IUPAC(8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1cc(OCc2ccccc2)ccc1/C=N\N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C29H26N4O4/c1-36-27-13-21(37-18-19-7-3-2-4-8-19)12-11-20(27)15-30-33-17-28(34)32-16-25-23(14-26(32)29(33)35)22-9-5-6-10-24(22)31-25/h2-13,15,26,31H,14,16-18H2,1H3/b30-15-/t26-/m0/s1
InChIKeyXQDDBEJMLHESFY-GRXZTXSZSA-N
MW494.55 g/mol
LogP3.89
Rot. Bonds6

About (8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 40911214) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is (8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-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)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID40911214
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name(8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1cc(OCc2ccccc2)ccc1/C=N\N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C29H26N4O4/c1-36-27-13-21(37-18-19-7-3-2-4-8-19)12-11-20(27)15-30-33-17-28(34)32-16-25-23(14-26(32)29(33)35)22-9-5-6-10-24(22)31-25/h2-13,15,26,31H,14,16-18H2,1H3/b30-15-/t26-/m0/s1
InChIKeyXQDDBEJMLHESFY-GRXZTXSZSA-N
XLogP3.89
TPSA87.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(8R)-6-[(2,3-dimethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71964195
(8S)-6-[(Z)-(2-ethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7004252
(8R)-6-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6575689
(8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6876042
(8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6876049
13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 130238466
(8R)-6-[(Z)-(4-methylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568476
(8R)-6-[(E)-(5-methylfuran-2-yl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6876032
(8S)-6-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7001003
6-[(3-chlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4269323
(8S)-6-[(3-chlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 91939791
6-[(4-bromophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3758915

Frequently Asked Questions

What is the IUPAC name of (8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-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)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 40911214) is (8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-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)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-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)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COc1cc(OCc2ccccc2)ccc1/C=N\N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O.
What is the InChIKey of (8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is XQDDBEJMLHESFY-GRXZTXSZSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-36-27-13-21(37-18-19-7-3-2-4-8-19)12-11-20(27)15-30-33-17-28(34)32-16-25-23(14-26(32)29(33)35)22-9-5-6-10-24(22)31-25/h2-13,15,26,31H,14,16-18H2,1H3/b30-15-/t26-/m0/s1.
What are the key properties of (8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-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 494.55 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-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 40911214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).