4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C26H30N4O3 — CID 68929397

IUPAC4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCNC(C)C)C(=O)N1C3c1ccccc1
InChIInChI=1S/C26H30N4O3/c1-16(2)27-12-13-29-24(31)26(3)15-20-19-14-18(33-4)10-11-21(19)28-22(20)23(30(26)25(29)32)17-8-6-5-7-9-17/h5-11,14,16,23,27-28H,12-13,15H2,1-4H3
InChIKeyIZQVNNWOLCXGKQ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.84
Rot. Bonds6

About 4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68929397) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68929397
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCNC(C)C)C(=O)N1C3c1ccccc1
InChIInChI=1S/C26H30N4O3/c1-16(2)27-12-13-29-24(31)26(3)15-20-19-14-18(33-4)10-11-21(19)28-22(20)23(30(26)25(29)32)17-8-6-5-7-9-17/h5-11,14,16,23,27-28H,12-13,15H2,1-4H3
InChIKeyIZQVNNWOLCXGKQ-UHFFFAOYSA-N
XLogP3.84
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68929397) is 4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is COc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCNC(C)C)C(=O)N1C3c1ccccc1.
What is the InChIKey of 4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is IZQVNNWOLCXGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-16(2)27-12-13-29-24(31)26(3)15-20-19-14-18(33-4)10-11-21(19)28-22(20)23(30(26)25(29)32)17-8-6-5-7-9-17/h5-11,14,16,23,27-28H,12-13,15H2,1-4H3.
What are the key properties of 4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 446.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68929397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).