[1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea

C30H35N7O4 — CID 175723137

IUPAC[1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOC1(c2cc(N3CCC(OCc4ccccc4)CC3)cc(-n3nc(C)c4cnc(NC(N)=O)cc43)n2)CCOC1
InChIInChI=1S/C30H35N7O4/c1-20-24-17-32-27(34-29(31)38)16-25(24)37(35-20)28-15-22(14-26(33-28)30(39-2)10-13-40-19-30)36-11-8-23(9-12-36)41-18-21-6-4-3-5-7-21/h3-7,14-17,23H,8-13,18-19H2,1-2H3,(H3,31,32,34,38)
InChIKeyZVPMTQXLFARISX-UHFFFAOYSA-N
MW557.66 g/mol
LogP4.06
Rot. Bonds8

About [1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea

[1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 175723137) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is [1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name[1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID175723137
Molecular FormulaC30H35N7O4
Molecular Weight557.66 g/mol
Exact Mass557.28
IUPAC Name[1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOC1(c2cc(N3CCC(OCc4ccccc4)CC3)cc(-n3nc(C)c4cnc(NC(N)=O)cc43)n2)CCOC1
InChIInChI=1S/C30H35N7O4/c1-20-24-17-32-27(34-29(31)38)16-25(24)37(35-20)28-15-22(14-26(33-28)30(39-2)10-13-40-19-30)36-11-8-23(9-12-36)41-18-21-6-4-3-5-7-21/h3-7,14-17,23H,8-13,18-19H2,1-2H3,(H3,31,32,34,38)
InChIKeyZVPMTQXLFARISX-UHFFFAOYSA-N
XLogP4.06
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of [1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea (CID 175723137) is [1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for [1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for [1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea is COC1(c2cc(N3CCC(OCc4ccccc4)CC3)cc(-n3nc(C)c4cnc(NC(N)=O)cc43)n2)CCOC1.
What is the InChIKey of [1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is ZVPMTQXLFARISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-20-24-17-32-27(34-29(31)38)16-25(24)37(35-20)28-15-22(14-26(33-28)30(39-2)10-13-40-19-30)36-11-8-23(9-12-36)41-18-21-6-4-3-5-7-21/h3-7,14-17,23H,8-13,18-19H2,1-2H3,(H3,31,32,34,38).
What are the key properties of [1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea?
[1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 557.66 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(3-methoxyoxolan-3-yl)-4-(4-phenylmethoxypiperidin-1-yl)-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 175723137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).