4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C22H17N7O2 — CID 90395632

IUPAC4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-n3nnc4ccccc43)c12
InChIInChI=1S/C22H17N7O2/c1-11-19(12(2)31-27-11)14-8-16-13(9-18(14)30-3)20-21(25-16)23-10-24-22(20)29-17-7-5-4-6-15(17)26-28-29/h4-10H,1-3H3,(H,23,24,25)
InChIKeyQNYYNLYQKNPSRP-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.13
Rot. Bonds3

About 4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90395632) has the molecular formula C22H17N7O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90395632
Molecular FormulaC22H17N7O2
Molecular Weight411.43 g/mol
Exact Mass411.14
IUPAC Name4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-n3nnc4ccccc43)c12
InChIInChI=1S/C22H17N7O2/c1-11-19(12(2)31-27-11)14-8-16-13(9-18(14)30-3)20-21(25-16)23-10-24-22(20)29-17-7-5-4-6-15(17)26-28-29/h4-10H,1-3H3,(H,23,24,25)
InChIKeyQNYYNLYQKNPSRP-UHFFFAOYSA-N
XLogP4.13
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90395632) is 4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-n3nnc4ccccc43)c12.
What is the InChIKey of 4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is QNYYNLYQKNPSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O2/c1-11-19(12(2)31-27-11)14-8-16-13(9-18(14)30-3)20-21(25-16)23-10-24-22(20)29-17-7-5-4-6-15(17)26-28-29/h4-10H,1-3H3,(H,23,24,25).
What are the key properties of 4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 411.43 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzotriazol-1-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90395632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).