N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C21H21N5O5 — CID 118036267

IUPACN-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESN#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1O[C@H]1CCOC1
InChIInChI=1S/C21H21N5O5/c22-8-15-9-23-19(7-18(15)31-16-3-5-30-12-16)25-21(29)26-4-1-2-13-6-14(10-27)17(11-28)24-20(13)26/h6-7,9,11,16,27H,1-5,10,12H2,(H,23,25,29)/t16-/m0/s1
InChIKeyJDSIDNMVOWOKBD-INIZCTEOSA-N
MW423.43 g/mol
LogP1.81
Rot. Bonds5

About N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 118036267) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
PubChem CID118036267
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC NameN-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESN#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1O[C@H]1CCOC1
InChIInChI=1S/C21H21N5O5/c22-8-15-9-23-19(7-18(15)31-16-3-5-30-12-16)25-21(29)26-4-1-2-13-6-14(10-27)17(11-28)24-20(13)26/h6-7,9,11,16,27H,1-5,10,12H2,(H,23,25,29)/t16-/m0/s1
InChIKeyJDSIDNMVOWOKBD-INIZCTEOSA-N
XLogP1.81
TPSA137.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The IUPAC name of N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 118036267) is N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.
What is the SMILES notation for N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The canonical SMILES for N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is N#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1O[C@H]1CCOC1.
What is the InChIKey of N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The InChIKey is JDSIDNMVOWOKBD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N5O5/c22-8-15-9-23-19(7-18(15)31-16-3-5-30-12-16)25-21(29)26-4-1-2-13-6-14(10-27)17(11-28)24-20(13)26/h6-7,9,11,16,27H,1-5,10,12H2,(H,23,25,29)/t16-/m0/s1.
What are the key properties of N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 423.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]-7-formyl-6-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 118036267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).