[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium

C37H48N7O4+ — CID 123877325

IUPAC[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)[N+](C)(C)C4CCN(C5CCOCC5)CC4)[nH]c3C(C)C)c12
InChIInChI=1S/C37H47N7O4/c1-20(2)34-28(18-30(40-34)37(45)44(6,7)25-9-13-43(14-10-25)24-11-15-47-16-12-24)35-33-26-19-31(46-8)27(32-21(3)42-48-22(32)4)17-29(26)41-36(33)39-23(5)38-35/h17-20,24-25H,9-16H2,1-8H3,(H-,38,39,40,41,45)/p+1
InChIKeyCAEGKVGXLQVPHT-UHFFFAOYSA-O
MW654.84 g/mol
LogP6.68
Rot. Bonds7

About [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium

[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium (PubChem CID 123877325) has the molecular formula C37H48N7O4+ and a molecular weight of 654.84 g/mol. Its IUPAC name is [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium.

Molecular Properties

Compound Name[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium
PubChem CID123877325
Molecular FormulaC37H48N7O4+
Molecular Weight654.84 g/mol
Exact Mass654.38
IUPAC Name[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)[N+](C)(C)C4CCN(C5CCOCC5)CC4)[nH]c3C(C)C)c12
InChIInChI=1S/C37H47N7O4/c1-20(2)34-28(18-30(40-34)37(45)44(6,7)25-9-13-43(14-10-25)24-11-15-47-16-12-24)35-33-26-19-31(46-8)27(32-21(3)42-48-22(32)4)17-29(26)41-36(33)39-23(5)38-35/h17-20,24-25H,9-16H2,1-8H3,(H-,38,39,40,41,45)/p+1
InChIKeyCAEGKVGXLQVPHT-UHFFFAOYSA-O
XLogP6.68
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium?
The IUPAC name of [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium (CID 123877325) is [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium.
What is the SMILES notation for [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium?
The canonical SMILES for [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)[N+](C)(C)C4CCN(C5CCOCC5)CC4)[nH]c3C(C)C)c12.
What is the InChIKey of [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium?
The InChIKey is CAEGKVGXLQVPHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H47N7O4/c1-20(2)34-28(18-30(40-34)37(45)44(6,7)25-9-13-43(14-10-25)24-11-15-47-16-12-24)35-33-26-19-31(46-8)27(32-21(3)42-48-22(32)4)17-29(26)41-36(33)39-23(5)38-35/h17-20,24-25H,9-16H2,1-8H3,(H-,38,39,40,41,45)/p+1.
What are the key properties of [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium?
[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium has a molecular weight of 654.84 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-5-propan-2-yl-1H-pyrrole-2-carbonyl]-dimethyl-[1-(oxan-4-yl)piperidin-4-yl]azanium is sourced from PubChem (CID 123877325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).