1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone

C24H26N6O4 — CID 42599839

IUPAC1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCOCc1nn(C2CCN(C(=O)CO)CC2)cc1-c1cnc(N)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C24H26N6O4/c1-33-14-20-18(12-30(28-20)16-6-8-29(9-7-16)22(32)13-31)15-10-17(23(25)26-11-15)24-27-19-4-2-3-5-21(19)34-24/h2-5,10-12,16,31H,6-9,13-14H2,1H3,(H2,25,26)
InChIKeyCWRITCURTRDHEE-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.64
Rot. Bonds6

About 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 42599839) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID42599839
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCOCc1nn(C2CCN(C(=O)CO)CC2)cc1-c1cnc(N)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C24H26N6O4/c1-33-14-20-18(12-30(28-20)16-6-8-29(9-7-16)22(32)13-31)15-10-17(23(25)26-11-15)24-27-19-4-2-3-5-21(19)34-24/h2-5,10-12,16,31H,6-9,13-14H2,1H3,(H2,25,26)
InChIKeyCWRITCURTRDHEE-UHFFFAOYSA-N
XLogP2.64
TPSA132.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone (CID 42599839) is 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone is COCc1nn(C2CCN(C(=O)CO)CC2)cc1-c1cnc(N)c(-c2nc3ccccc3o2)c1.
What is the InChIKey of 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is CWRITCURTRDHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-33-14-20-18(12-30(28-20)16-6-8-29(9-7-16)22(32)13-31)15-10-17(23(25)26-11-15)24-27-19-4-2-3-5-21(19)34-24/h2-5,10-12,16,31H,6-9,13-14H2,1H3,(H2,25,26).
What are the key properties of 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 462.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 42599839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).