4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C25H28N4O — CID 90043239

IUPAC4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCOCC1(c2nc3c(c(-c4cccc5[nH]ncc45)c2C#N)CCCCC3)CCCC1
InChIInChI=1S/C25H28N4O/c1-30-16-25(12-5-6-13-25)24-19(14-26)23(18-8-3-2-4-10-21(18)28-24)17-9-7-11-22-20(17)15-27-29-22/h7,9,11,15H,2-6,8,10,12-13,16H2,1H3,(H,27,29)
InChIKeyUITHEGXHCXDCIT-UHFFFAOYSA-N
MW400.53 g/mol
LogP5.22
Rot. Bonds4

About 4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 90043239) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID90043239
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCOCC1(c2nc3c(c(-c4cccc5[nH]ncc45)c2C#N)CCCCC3)CCCC1
InChIInChI=1S/C25H28N4O/c1-30-16-25(12-5-6-13-25)24-19(14-26)23(18-8-3-2-4-10-21(18)28-24)17-9-7-11-22-20(17)15-27-29-22/h7,9,11,15H,2-6,8,10,12-13,16H2,1H3,(H,27,29)
InChIKeyUITHEGXHCXDCIT-UHFFFAOYSA-N
XLogP5.22
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 90043239) is 4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is COCC1(c2nc3c(c(-c4cccc5[nH]ncc45)c2C#N)CCCCC3)CCCC1.
What is the InChIKey of 4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is UITHEGXHCXDCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-30-16-25(12-5-6-13-25)24-19(14-26)23(18-8-3-2-4-10-21(18)28-24)17-9-7-11-22-20(17)15-27-29-22/h7,9,11,15H,2-6,8,10,12-13,16H2,1H3,(H,27,29).
What are the key properties of 4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 400.53 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indazol-4-yl)-2-[1-(methoxymethyl)cyclopentyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 90043239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).