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

C33H39N7O4 — CID 90388379

IUPAC4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-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(C5COC5)CC4)[nH]c3C(C)C)c12
InChIInChI=1S/C33H39N7O4/c1-16(2)30-24(12-26(37-30)33(41)36-20-7-9-40(10-8-20)21-14-43-15-21)31-29-22-13-27(42-6)23(28-17(3)39-44-18(28)4)11-25(22)38-32(29)35-19(5)34-31/h11-13,16,20-21,37H,7-10,14-15H2,1-6H3,(H,36,41)(H,34,35,38)
InChIKeyRIACYICSJAHABL-UHFFFAOYSA-N
MW597.72 g/mol
LogP5.41
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-(oxetan-3-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-(oxetan-3-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide (PubChem CID 90388379) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 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-(oxetan-3-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-(oxetan-3-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide
PubChem CID90388379
Molecular FormulaC33H39N7O4
Molecular Weight597.72 g/mol
Exact Mass597.31
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-(oxetan-3-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(C5COC5)CC4)[nH]c3C(C)C)c12
InChIInChI=1S/C33H39N7O4/c1-16(2)30-24(12-26(37-30)33(41)36-20-7-9-40(10-8-20)21-14-43-15-21)31-29-22-13-27(42-6)23(28-17(3)39-44-18(28)4)11-25(22)38-32(29)35-19(5)34-31/h11-13,16,20-21,37H,7-10,14-15H2,1-6H3,(H,36,41)(H,34,35,38)
InChIKeyRIACYICSJAHABL-UHFFFAOYSA-N
XLogP5.41
TPSA134.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 55.41
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-(oxetan-3-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-(oxetan-3-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-(oxetan-3-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide (CID 90388379) 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-(oxetan-3-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-(oxetan-3-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-(oxetan-3-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(C5COC5)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-(oxetan-3-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide?
The InChIKey is RIACYICSJAHABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-16(2)30-24(12-26(37-30)33(41)36-20-7-9-40(10-8-20)21-14-43-15-21)31-29-22-13-27(42-6)23(28-17(3)39-44-18(28)4)11-25(22)38-32(29)35-19(5)34-31/h11-13,16,20-21,37H,7-10,14-15H2,1-6H3,(H,36,41)(H,34,35,38).
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-(oxetan-3-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-(oxetan-3-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide has a molecular weight of 597.72 g/mol, XLogP of 5.41, 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-(oxetan-3-yl)piperidin-4-yl]-5-propan-2-yl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90388379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).