[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid

C26H34N8O4 — CID 135388549

IUPAC[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1(CO)CCN(c2cnc3c(N4CCCc5ncccc54)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C26H34N8O4/c35-17-26(16-29-25(36)37)8-12-32(13-9-26)20-15-28-22-23(30-20)34(21-7-1-2-14-38-21)31-24(22)33-11-4-5-18-19(33)6-3-10-27-18/h3,6,10,15,21,29,35H,1-2,4-5,7-9,11-14,16-17H2,(H,36,37)
InChIKeyCTDYDTDVFAXDRK-UHFFFAOYSA-N
MW522.61 g/mol
LogP2.85
Rot. Bonds6

About [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid

[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid (PubChem CID 135388549) has the molecular formula C26H34N8O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid
PubChem CID135388549
Molecular FormulaC26H34N8O4
Molecular Weight522.61 g/mol
Exact Mass522.27
IUPAC Name[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1(CO)CCN(c2cnc3c(N4CCCc5ncccc54)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C26H34N8O4/c35-17-26(16-29-25(36)37)8-12-32(13-9-26)20-15-28-22-23(30-20)34(21-7-1-2-14-38-21)31-24(22)33-11-4-5-18-19(33)6-3-10-27-18/h3,6,10,15,21,29,35H,1-2,4-5,7-9,11-14,16-17H2,(H,36,37)
InChIKeyCTDYDTDVFAXDRK-UHFFFAOYSA-N
XLogP2.85
TPSA141.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid (CID 135388549) is [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid is O=C(O)NCC1(CO)CCN(c2cnc3c(N4CCCc5ncccc54)nn(C4CCCCO4)c3n2)CC1.
What is the InChIKey of [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid?
The InChIKey is CTDYDTDVFAXDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O4/c35-17-26(16-29-25(36)37)8-12-32(13-9-26)20-15-28-22-23(30-20)34(21-7-1-2-14-38-21)31-24(22)33-11-4-5-18-19(33)6-3-10-27-18/h3,6,10,15,21,29,35H,1-2,4-5,7-9,11-14,16-17H2,(H,36,37).
What are the key properties of [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid?
[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid has a molecular weight of 522.61 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 135388549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).