(3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine

C31H33N7O2 — CID 118869199

IUPAC(3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(-c2cncn2Cc2ccccc2)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C31H33N7O2/c1-22-20-39-16-14-37(22)28-17-25(27-18-32-21-36(27)19-23-7-3-2-4-8-23)24-10-12-33-31(30(24)35-28)26-11-13-34-38(26)29-9-5-6-15-40-29/h2-4,7-8,10-13,17-18,21-22,29H,5-6,9,14-16,19-20H2,1H3/t22-,29?/m1/s1
InChIKeyGULNFUNMXPRVKC-DMDVIOLWSA-N
MW535.65 g/mol
LogP5.33
Rot. Bonds6

About (3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine

(3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (PubChem CID 118869199) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is (3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
PubChem CID118869199
Molecular FormulaC31H33N7O2
Molecular Weight535.65 g/mol
Exact Mass535.27
IUPAC Name(3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(-c2cncn2Cc2ccccc2)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C31H33N7O2/c1-22-20-39-16-14-37(22)28-17-25(27-18-32-21-36(27)19-23-7-3-2-4-8-23)24-10-12-33-31(30(24)35-28)26-11-13-34-38(26)29-9-5-6-15-40-29/h2-4,7-8,10-13,17-18,21-22,29H,5-6,9,14-16,19-20H2,1H3/t22-,29?/m1/s1
InChIKeyGULNFUNMXPRVKC-DMDVIOLWSA-N
XLogP5.33
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (CID 118869199) is (3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1cc(-c2cncn2Cc2ccccc2)c2ccnc(-c3ccnn3C3CCCCO3)c2n1.
What is the InChIKey of (3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The InChIKey is GULNFUNMXPRVKC-DMDVIOLWSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-22-20-39-16-14-37(22)28-17-25(27-18-32-21-36(27)19-23-7-3-2-4-8-23)24-10-12-33-31(30(24)35-28)26-11-13-34-38(26)29-9-5-6-15-40-29/h2-4,7-8,10-13,17-18,21-22,29H,5-6,9,14-16,19-20H2,1H3/t22-,29?/m1/s1.
What are the key properties of (3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
(3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine has a molecular weight of 535.65 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(3-benzylimidazol-4-yl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 118869199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).