6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

C26H27N5O3 — CID 175269453

IUPAC6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESCCOc1cncc(-c2cc3c(c(Nc4ccc(N5CCOCC5)cc4)n2)C(C=O)NC=C3)c1
InChIInChI=1S/C26H27N5O3/c1-2-34-22-13-19(15-27-16-22)23-14-18-7-8-28-24(17-32)25(18)26(30-23)29-20-3-5-21(6-4-20)31-9-11-33-12-10-31/h3-8,13-17,24,28H,2,9-12H2,1H3,(H,29,30)
InChIKeyDPAIPUAVPKDSCV-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.94
Rot. Bonds7

About 6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (PubChem CID 175269453) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.

Molecular Properties

Compound Name6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
PubChem CID175269453
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESCCOc1cncc(-c2cc3c(c(Nc4ccc(N5CCOCC5)cc4)n2)C(C=O)NC=C3)c1
InChIInChI=1S/C26H27N5O3/c1-2-34-22-13-19(15-27-16-22)23-14-18-7-8-28-24(17-32)25(18)26(30-23)29-20-3-5-21(6-4-20)31-9-11-33-12-10-31/h3-8,13-17,24,28H,2,9-12H2,1H3,(H,29,30)
InChIKeyDPAIPUAVPKDSCV-UHFFFAOYSA-N
XLogP3.94
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The IUPAC name of 6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (CID 175269453) is 6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.
What is the SMILES notation for 6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The canonical SMILES for 6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is CCOc1cncc(-c2cc3c(c(Nc4ccc(N5CCOCC5)cc4)n2)C(C=O)NC=C3)c1.
What is the InChIKey of 6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The InChIKey is DPAIPUAVPKDSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-2-34-22-13-19(15-27-16-22)23-14-18-7-8-28-24(17-32)25(18)26(30-23)29-20-3-5-21(6-4-20)31-9-11-33-12-10-31/h3-8,13-17,24,28H,2,9-12H2,1H3,(H,29,30).
What are the key properties of 6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde has a molecular weight of 457.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is sourced from PubChem (CID 175269453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).