5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione

C27H25N7O3 — CID 159005518

IUPAC5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione
SMILESCN1CCc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4oc(=O)n(c4c3)CCC=CC5)cc2C1
InChIInChI=1S/C27H25N7O3/c1-31-12-9-17-5-6-19(13-18(17)16-31)29-26-28-15-21-24(30-26)34-20-7-8-23-22(14-20)32(27(36)37-23)10-3-2-4-11-33(34)25(21)35/h2,4-8,13-15H,3,9-12,16H2,1H3,(H,28,29,30)
InChIKeyFBWUGCLIHZGHFC-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.18
Rot. Bonds2

About 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione

5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione (PubChem CID 159005518) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione.

Molecular Properties

Compound Name5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione
PubChem CID159005518
Molecular FormulaC27H25N7O3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione
SMILESCN1CCc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4oc(=O)n(c4c3)CCC=CC5)cc2C1
InChIInChI=1S/C27H25N7O3/c1-31-12-9-17-5-6-19(13-18(17)16-31)29-26-28-15-21-24(30-26)34-20-7-8-23-22(14-20)32(27(36)37-23)10-3-2-4-11-33(34)25(21)35/h2,4-8,13-15H,3,9-12,16H2,1H3,(H,28,29,30)
InChIKeyFBWUGCLIHZGHFC-UHFFFAOYSA-N
XLogP3.18
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione
CID 155362722
(12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one
CID 166970409
(12Z)-19,19-dimethyl-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 155363348
(12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione
CID 155644464
5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione
CID 158549304
5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 158340530
methyl 7-[(9,17-dioxo-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 160561571
5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 159968536
19,19-dimethyl-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-15,20-dioxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,16-dione;5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,16-dione
CID 163983539
6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 171348302
(12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-18-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(23),3,5,7,12,19,21-heptaen-9-one
CID 146338278
3-(2,6-dichlorophenyl)-1-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58289952

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione?
The IUPAC name of 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione (CID 159005518) is 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione.
What is the SMILES notation for 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione?
The canonical SMILES for 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione is CN1CCc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4oc(=O)n(c4c3)CCC=CC5)cc2C1.
What is the InChIKey of 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione?
The InChIKey is FBWUGCLIHZGHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3/c1-31-12-9-17-5-6-19(13-18(17)16-31)29-26-28-15-21-24(30-26)34-20-7-8-23-22(14-20)32(27(36)37-23)10-3-2-4-11-33(34)25(21)35/h2,4-8,13-15H,3,9-12,16H2,1H3,(H,28,29,30).
What are the key properties of 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione?
5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione has a molecular weight of 495.54 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione is sourced from PubChem (CID 159005518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).