4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C36H33N7O — CID 118440313

IUPAC4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC(C)c1ncc(Oc2cnc3c(c2)c2nc4ccccc4n2c2cccc(C(C)C)c32)cc1N1CN(C)c2cccnc21
InChIInChI=1S/C36H33N7O/c1-21(2)25-10-8-13-29-32(25)34-26(35-40-27-11-6-7-12-28(27)43(29)35)16-23(18-39-34)44-24-17-31(33(22(3)4)38-19-24)42-20-41(5)30-14-9-15-37-36(30)42/h6-19,21-22H,20H2,1-5H3
InChIKeyWLMBRBIJKDSHAZ-UHFFFAOYSA-N
MW579.71 g/mol
LogP8.56
Rot. Bonds5

About 4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 118440313) has the molecular formula C36H33N7O and a molecular weight of 579.71 g/mol. Its IUPAC name is 4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID118440313
Molecular FormulaC36H33N7O
Molecular Weight579.71 g/mol
Exact Mass579.27
IUPAC Name4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC(C)c1ncc(Oc2cnc3c(c2)c2nc4ccccc4n2c2cccc(C(C)C)c32)cc1N1CN(C)c2cccnc21
InChIInChI=1S/C36H33N7O/c1-21(2)25-10-8-13-29-32(25)34-26(35-40-27-11-6-7-12-28(27)43(29)35)16-23(18-39-34)44-24-17-31(33(22(3)4)38-19-24)42-20-41(5)30-14-9-15-37-36(30)42/h6-19,21-22H,20H2,1-5H3
InChIKeyWLMBRBIJKDSHAZ-UHFFFAOYSA-N
XLogP8.56
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 118440313) is 4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is CC(C)c1ncc(Oc2cnc3c(c2)c2nc4ccccc4n2c2cccc(C(C)C)c32)cc1N1CN(C)c2cccnc21.
What is the InChIKey of 4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is WLMBRBIJKDSHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O/c1-21(2)25-10-8-13-29-32(25)34-26(35-40-27-11-6-7-12-28(27)43(29)35)16-23(18-39-34)44-24-17-31(33(22(3)4)38-19-24)42-20-41(5)30-14-9-15-37-36(30)42/h6-19,21-22H,20H2,1-5H3.
What are the key properties of 4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 579.71 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 118440313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).