(1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

C38H30N6O2 — CID 102430871

IUPAC(1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@@]21/C=C/c1c(-c2nc(=O)c3ccccc3n2C)[nH]c2ccccc12
InChIInChI=1S/C38H30N6O2/c1-42-31-17-9-5-13-27(31)36(45)41-35(42)33-25(23-11-3-7-15-29(23)39-33)19-21-38-34-26(24-12-4-8-16-30(24)40-34)20-22-44(38)37(46)28-14-6-10-18-32(28)43(38)2/h3-19,21,39-40H,20,22H2,1-2H3/b21-19+/t38-/m1/s1
InChIKeyNAOZUJGYGKPDRI-BCSLPRMTSA-N
MW602.70 g/mol
LogP6.58
Rot. Bonds3

About (1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

(1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (PubChem CID 102430871) has the molecular formula C38H30N6O2 and a molecular weight of 602.70 g/mol. Its IUPAC name is (1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name(1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
PubChem CID102430871
Molecular FormulaC38H30N6O2
Molecular Weight602.70 g/mol
Exact Mass602.24
IUPAC Name(1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@@]21/C=C/c1c(-c2nc(=O)c3ccccc3n2C)[nH]c2ccccc12
InChIInChI=1S/C38H30N6O2/c1-42-31-17-9-5-13-27(31)36(45)41-35(42)33-25(23-11-3-7-15-29(23)39-33)19-21-38-34-26(24-12-4-8-16-30(24)40-34)20-22-44(38)37(46)28-14-6-10-18-32(28)43(38)2/h3-19,21,39-40H,20,22H2,1-2H3/b21-19+/t38-/m1/s1
InChIKeyNAOZUJGYGKPDRI-BCSLPRMTSA-N
XLogP6.58
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one with MolForge

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Related Compounds

(1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 92966422
2-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 12620465
2-methyl-4-[2-(trifluoromethyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3772048
(11bR)-11b-methyl-6,11-dihydro-5H-indolizino[8,7-b]indol-3-one
CID 23789353
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
4-(2-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 3775315
4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3530714
16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
CID 102337692
(12bR)-12b-butyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 23874775
2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one
CID 12863267
4-(2,4-difluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3792571
(1S)-2-acetyl-1'-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 7097380

Frequently Asked Questions

What is the IUPAC name of (1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The IUPAC name of (1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (CID 102430871) is (1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.
What is the SMILES notation for (1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The canonical SMILES for (1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@@]21/C=C/c1c(-c2nc(=O)c3ccccc3n2C)[nH]c2ccccc12.
What is the InChIKey of (1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The InChIKey is NAOZUJGYGKPDRI-BCSLPRMTSA-N. The full InChI is InChI=1S/C38H30N6O2/c1-42-31-17-9-5-13-27(31)36(45)41-35(42)33-25(23-11-3-7-15-29(23)39-33)19-21-38-34-26(24-12-4-8-16-30(24)40-34)20-22-44(38)37(46)28-14-6-10-18-32(28)43(38)2/h3-19,21,39-40H,20,22H2,1-2H3/b21-19+/t38-/m1/s1.
What are the key properties of (1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
(1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one has a molecular weight of 602.70 g/mol, XLogP of 6.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-21-methyl-1-[(E)-2-[2-(1-methyl-4-oxoquinazolin-2-yl)-1H-indol-3-yl]ethenyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is sourced from PubChem (CID 102430871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).