3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C25H27ClN4O5 — CID 166781662

IUPAC3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2OCC2COCCO2)[nH]c2c1C(=O)NC(C)C2
InChIInChI=1S/C25H27ClN4O5/c1-14-10-19-21(25(31)28-14)23(29-18-5-3-4-17(26)24(18)32-2)22(30-19)16-6-7-27-11-20(16)35-13-15-12-33-8-9-34-15/h3-7,11,14-15,29-30H,8-10,12-13H2,1-2H3,(H,28,31)
InChIKeyBBBJYVWSVZVYSS-UHFFFAOYSA-N
MW498.97 g/mol
LogP3.95
Rot. Bonds7

About 3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 166781662) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID166781662
Molecular FormulaC25H27ClN4O5
Molecular Weight498.97 g/mol
Exact Mass498.17
IUPAC Name3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccncc2OCC2COCCO2)[nH]c2c1C(=O)NC(C)C2
InChIInChI=1S/C25H27ClN4O5/c1-14-10-19-21(25(31)28-14)23(29-18-5-3-4-17(26)24(18)32-2)22(30-19)16-6-7-27-11-20(16)35-13-15-12-33-8-9-34-15/h3-7,11,14-15,29-30H,8-10,12-13H2,1-2H3,(H,28,31)
InChIKeyBBBJYVWSVZVYSS-UHFFFAOYSA-N
XLogP3.95
TPSA106.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Related Compounds

Sevabertinib
CID 155234713
3-(3-Fluoro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 142566590
US11339157, Example 29
CID 142566449
US11339157, Example 19
CID 142566479
US11339157, Example 4
CID 142566481
US11339157, Example 22
CID 142566483
US11339157, Example 24
CID 142566490
US11339157, Example 28
CID 142566492
US11339157, Example 10
CID 142566495
US11339157, Example 7
CID 142566502
US11339157, Example 18
CID 142566505
US11339157, Example 3
CID 142566514

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 166781662) is 3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2OCC2COCCO2)[nH]c2c1C(=O)NC(C)C2.
What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is BBBJYVWSVZVYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5/c1-14-10-19-21(25(31)28-14)23(29-18-5-3-4-17(26)24(18)32-2)22(30-19)16-6-7-27-11-20(16)35-13-15-12-33-8-9-34-15/h3-7,11,14-15,29-30H,8-10,12-13H2,1-2H3,(H,28,31).
What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 498.97 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 166781662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).