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

C27H30N4O3 — CID 68929559

IUPAC4-methoxy-15-methyl-10-phenyl-13-(2-pyrrolidin-1-ylethyl)-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(CCN2CCCC2)C(=O)N1C3c1ccccc1
InChIInChI=1S/C27H30N4O3/c1-27-17-21-20-16-19(34-2)10-11-22(20)28-23(21)24(18-8-4-3-5-9-18)31(27)26(33)30(25(27)32)15-14-29-12-6-7-13-29/h3-5,8-11,16,24,28H,6-7,12-15,17H2,1-2H3
InChIKeySMFVLBRWPMXVBH-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.94
Rot. Bonds5

About 4-methoxy-15-methyl-10-phenyl-13-(2-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68929559) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-methoxy-15-methyl-10-phenyl-13-(2-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68929559
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-methoxy-15-methyl-10-phenyl-13-(2-pyrrolidin-1-ylethyl)-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(CCN2CCCC2)C(=O)N1C3c1ccccc1
InChIInChI=1S/C27H30N4O3/c1-27-17-21-20-16-19(34-2)10-11-22(20)28-23(21)24(18-8-4-3-5-9-18)31(27)26(33)30(25(27)32)15-14-29-12-6-7-13-29/h3-5,8-11,16,24,28H,6-7,12-15,17H2,1-2H3
InChIKeySMFVLBRWPMXVBH-UHFFFAOYSA-N
XLogP3.94
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
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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Related Compounds

(10R,15S)-13-[2-(dimethylamino)ethyl]-4-methoxy-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 24742736
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
4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68929310
4-methoxy-13,15-dimethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68927551
(10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-methoxy-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 24742466
(15S)-4-methoxy-15-methyl-13-[2-[methyl(prop-2-enyl)amino]ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 143529008
(10R,15S)-13-[2-(azetidin-1-yl)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68941767
13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68945422
4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-(3-piperidin-1-ylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68946254
(2R,8S)-6-[2-(azepan-1-yl)ethyl]-2-(3-hydroxyphenyl)-13-methoxy-8-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 25197157
13-[2-(azetidin-1-yl)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68943114
(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68941510

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-15-methyl-10-phenyl-13-(2-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68929559) is 4-methoxy-15-methyl-10-phenyl-13-(2-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-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(CCN2CCCC2)C(=O)N1C3c1ccccc1.
What is the InChIKey of 4-methoxy-15-methyl-10-phenyl-13-(2-pyrrolidin-1-ylethyl)-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 SMFVLBRWPMXVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-27-17-21-20-16-19(34-2)10-11-22(20)28-23(21)24(18-8-4-3-5-9-18)31(27)26(33)30(25(27)32)15-14-29-12-6-7-13-29/h3-5,8-11,16,24,28H,6-7,12-15,17H2,1-2H3.
What are the key properties of 4-methoxy-15-methyl-10-phenyl-13-(2-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-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 458.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 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-pyrrolidin-1-ylethyl)-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 68929559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).