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

C35H43N7O4 — CID 90387648

IUPAC4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)NC4CCN(C5CCOCC5)CC4)[nH]c3C(C)C)c12
InChIInChI=1S/C35H43N7O4/c1-18(2)32-26(16-28(39-32)35(43)38-22-7-11-42(12-8-22)23-9-13-45-14-10-23)33-31-24-17-29(44-6)25(30-19(3)41-46-20(30)4)15-27(24)40-34(31)37-21(5)36-33/h15-18,22-23,39H,7-14H2,1-6H3,(H,38,43)(H,36,37,40)
InChIKeyFFQNMMPQMYKTRZ-UHFFFAOYSA-N
MW625.77 g/mol
LogP6.19
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]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide

4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide (PubChem CID 90387648) has the molecular formula C35H43N7O4 and a molecular weight of 625.77 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]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide
PubChem CID90387648
Molecular FormulaC35H43N7O4
Molecular Weight625.77 g/mol
Exact Mass625.34
IUPAC Name4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)NC4CCN(C5CCOCC5)CC4)[nH]c3C(C)C)c12
InChIInChI=1S/C35H43N7O4/c1-18(2)32-26(16-28(39-32)35(43)38-22-7-11-42(12-8-22)23-9-13-45-14-10-23)33-31-24-17-29(44-6)25(30-19(3)41-46-20(30)4)15-27(24)40-34(31)37-21(5)36-33/h15-18,22-23,39H,7-14H2,1-6H3,(H,38,43)(H,36,37,40)
InChIKeyFFQNMMPQMYKTRZ-UHFFFAOYSA-N
XLogP6.19
TPSA134.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide with MolForge

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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]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide?
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]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide (CID 90387648) is 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide.
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]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide?
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]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)NC4CCN(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]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide?
The InChIKey is FFQNMMPQMYKTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O4/c1-18(2)32-26(16-28(39-32)35(43)38-22-7-11-42(12-8-22)23-9-13-45-14-10-23)33-31-24-17-29(44-6)25(30-19(3)41-46-20(30)4)15-27(24)40-34(31)37-21(5)36-33/h15-18,22-23,39H,7-14H2,1-6H3,(H,38,43)(H,36,37,40).
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]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide?
4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide has a molecular weight of 625.77 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 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]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90387648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).