4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol

C16H23N3O4 — CID 167753128

IUPAC4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol
SMILESCC(O)(CC(O)CN1CCc2ncc([N+](=O)[O-])cc2C1)C1CC1
InChIInChI=1S/C16H23N3O4/c1-16(21,12-2-3-12)7-14(20)10-18-5-4-15-11(9-18)6-13(8-17-15)19(22)23/h6,8,12,14,20-21H,2-5,7,9-10H2,1H3
InChIKeySBMVPWCEHWZLTO-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.26
Rot. Bonds6

About 4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol

4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol (PubChem CID 167753128) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol.

Molecular Properties

Compound Name4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol
PubChem CID167753128
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol
SMILESCC(O)(CC(O)CN1CCc2ncc([N+](=O)[O-])cc2C1)C1CC1
InChIInChI=1S/C16H23N3O4/c1-16(21,12-2-3-12)7-14(20)10-18-5-4-15-11(9-18)6-13(8-17-15)19(22)23/h6,8,12,14,20-21H,2-5,7,9-10H2,1H3
InChIKeySBMVPWCEHWZLTO-UHFFFAOYSA-N
XLogP1.26
TPSA99.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol?
The IUPAC name of 4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol (CID 167753128) is 4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol.
What is the SMILES notation for 4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol?
The canonical SMILES for 4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol is CC(O)(CC(O)CN1CCc2ncc([N+](=O)[O-])cc2C1)C1CC1.
What is the InChIKey of 4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol?
The InChIKey is SBMVPWCEHWZLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(21,12-2-3-12)7-14(20)10-18-5-4-15-11(9-18)6-13(8-17-15)19(22)23/h6,8,12,14,20-21H,2-5,7,9-10H2,1H3.
What are the key properties of 4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol?
4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol has a molecular weight of 321.38 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentane-2,4-diol is sourced from PubChem (CID 167753128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).