methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate

C27H28N6O3 — CID 175894022

IUPACmethyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(c1)nc(-c1cc3ccc4nc3n1CC/C=C/C[C@@H]1C[C@H]1C(=O)N[C@@H]4C)n2C
InChIInChI=1S/C27H28N6O3/c1-15-20-9-8-17-13-22(25-31-21-12-18(27(35)36-3)14-28-24(21)32(25)2)33(23(17)30-20)10-6-4-5-7-16-11-19(16)26(34)29-15/h4-5,8-9,12-16,19H,6-7,10-11H2,1-3H3,(H,29,34)/b5-4+/t15-,16-,19-/m1/s1
InChIKeyQHHSGEAHYOUHCH-LWULACIOSA-N
MW484.56 g/mol
LogP3.93
Rot. Bonds2

About methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate

methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 175894022) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate
PubChem CID175894022
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Namemethyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(c1)nc(-c1cc3ccc4nc3n1CC/C=C/C[C@@H]1C[C@H]1C(=O)N[C@@H]4C)n2C
InChIInChI=1S/C27H28N6O3/c1-15-20-9-8-17-13-22(25-31-21-12-18(27(35)36-3)14-28-24(21)32(25)2)33(23(17)30-20)10-6-4-5-7-16-11-19(16)26(34)29-15/h4-5,8-9,12-16,19H,6-7,10-11H2,1-3H3,(H,29,34)/b5-4+/t15-,16-,19-/m1/s1
InChIKeyQHHSGEAHYOUHCH-LWULACIOSA-N
XLogP3.93
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate with MolForge

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Related Compounds

(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462468
(2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462481
(3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one
CID 171462263
methyl 1-(difluoromethyl)-6-fluoro-2-[(2R,5R,7R)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]benzimidazole-5-carboxylate
CID 166524594
(2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462820
(2R,5R,7R)-14-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462044
propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166525136
(2R,5R,7S)-14-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6,6-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462027
(11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
CID 171462819
(2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462033
6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]benzimidazole-5-carboxamide
CID 171462740
(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-1-cyclopropyl-6-fluorobenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462373

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate (CID 175894022) is methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate is COC(=O)c1cnc2c(c1)nc(-c1cc3ccc4nc3n1CC/C=C/C[C@@H]1C[C@H]1C(=O)N[C@@H]4C)n2C.
What is the InChIKey of methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is QHHSGEAHYOUHCH-LWULACIOSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-15-20-9-8-17-13-22(25-31-21-12-18(27(35)36-3)14-28-24(21)32(25)2)33(23(17)30-20)10-6-4-5-7-16-11-19(16)26(34)29-15/h4-5,8-9,12-16,19H,6-7,10-11H2,1-3H3,(H,29,34)/b5-4+/t15-,16-,19-/m1/s1.
What are the key properties of methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate?
methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2R,5R,7R,9E)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),9,14,16(20),17-pentaen-14-yl]imidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 175894022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).