[1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone

C27H34N4O3 — CID 56665266

IUPAC[1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCOc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Oc1c(C)cccc1C)n2C1CCCCC1
InChIInChI=1S/C27H34N4O3/c1-18-8-7-9-19(2)25(18)34-27-24(26(32)30-14-12-28-13-15-30)21-17-29-23(33-3)16-22(21)31(27)20-10-5-4-6-11-20/h7-9,16-17,20,28H,4-6,10-15H2,1-3H3
InChIKeyJFVNWDPYWXLXMY-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.00
Rot. Bonds5

About [1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone

[1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56665266) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is [1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56665266
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name[1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCOc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Oc1c(C)cccc1C)n2C1CCCCC1
InChIInChI=1S/C27H34N4O3/c1-18-8-7-9-19(2)25(18)34-27-24(26(32)30-14-12-28-13-15-30)21-17-29-23(33-3)16-22(21)31(27)20-10-5-4-6-11-20/h7-9,16-17,20,28H,4-6,10-15H2,1-3H3
InChIKeyJFVNWDPYWXLXMY-UHFFFAOYSA-N
XLogP5.00
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56665266) is [1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone is COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Oc1c(C)cccc1C)n2C1CCCCC1.
What is the InChIKey of [1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is JFVNWDPYWXLXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-18-8-7-9-19(2)25(18)34-27-24(26(32)30-14-12-28-13-15-30)21-17-29-23(33-3)16-22(21)31(27)20-10-5-4-6-11-20/h7-9,16-17,20,28H,4-6,10-15H2,1-3H3.
What are the key properties of [1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone?
[1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 462.59 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-2-(2,6-dimethylphenoxy)-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56665266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).