3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole

C23H30N6O2 — CID 135362715

IUPAC3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
SMILESCOc1ncc(-c2nn(-c3cnn(CC4CCNCC4)c3)c3c2CCOCC3)cc1C
InChIInChI=1S/C23H30N6O2/c1-16-11-18(12-25-23(16)30-2)22-20-5-9-31-10-6-21(20)29(27-22)19-13-26-28(15-19)14-17-3-7-24-8-4-17/h11-13,15,17,24H,3-10,14H2,1-2H3
InChIKeyAZOVPZXRYZALTH-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.56
Rot. Bonds5

About 3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole

3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole (PubChem CID 135362715) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
PubChem CID135362715
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
SMILESCOc1ncc(-c2nn(-c3cnn(CC4CCNCC4)c3)c3c2CCOCC3)cc1C
InChIInChI=1S/C23H30N6O2/c1-16-11-18(12-25-23(16)30-2)22-20-5-9-31-10-6-21(20)29(27-22)19-13-26-28(15-19)14-17-3-7-24-8-4-17/h11-13,15,17,24H,3-10,14H2,1-2H3
InChIKeyAZOVPZXRYZALTH-UHFFFAOYSA-N
XLogP2.56
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The IUPAC name of 3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole (CID 135362715) is 3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole.
What is the SMILES notation for 3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The canonical SMILES for 3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole is COc1ncc(-c2nn(-c3cnn(CC4CCNCC4)c3)c3c2CCOCC3)cc1C.
What is the InChIKey of 3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The InChIKey is AZOVPZXRYZALTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-16-11-18(12-25-23(16)30-2)22-20-5-9-31-10-6-21(20)29(27-22)19-13-26-28(15-19)14-17-3-7-24-8-4-17/h11-13,15,17,24H,3-10,14H2,1-2H3.
What are the key properties of 3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole has a molecular weight of 422.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-5-methyl-3-pyridinyl)-1-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole is sourced from PubChem (CID 135362715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).