8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

C29H32N6O3 — CID 174626868

IUPAC8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESO=CC1NC=Cc2cc(-c3ccc(CN4CCOCC4)nc3)nc(Nc3ccc(N4CCOCC4)cc3)c21
InChIInChI=1S/C29H32N6O3/c36-20-27-28-21(7-8-30-27)17-26(22-1-2-24(31-18-22)19-34-9-13-37-14-10-34)33-29(28)32-23-3-5-25(6-4-23)35-11-15-38-16-12-35/h1-8,17-18,20,27,30H,9-16,19H2,(H,32,33)
InChIKeyNJCOAMQUWRFMRF-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.37
Rot. Bonds7

About 8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (PubChem CID 174626868) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.

Molecular Properties

Compound Name8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
PubChem CID174626868
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESO=CC1NC=Cc2cc(-c3ccc(CN4CCOCC4)nc3)nc(Nc3ccc(N4CCOCC4)cc3)c21
InChIInChI=1S/C29H32N6O3/c36-20-27-28-21(7-8-30-27)17-26(22-1-2-24(31-18-22)19-34-9-13-37-14-10-34)33-29(28)32-23-3-5-25(6-4-23)35-11-15-38-16-12-35/h1-8,17-18,20,27,30H,9-16,19H2,(H,32,33)
InChIKeyNJCOAMQUWRFMRF-UHFFFAOYSA-N
XLogP3.37
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The IUPAC name of 8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (CID 174626868) is 8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.
What is the SMILES notation for 8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The canonical SMILES for 8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is O=CC1NC=Cc2cc(-c3ccc(CN4CCOCC4)nc3)nc(Nc3ccc(N4CCOCC4)cc3)c21.
What is the InChIKey of 8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The InChIKey is NJCOAMQUWRFMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c36-20-27-28-21(7-8-30-27)17-26(22-1-2-24(31-18-22)19-34-9-13-37-14-10-34)33-29(28)32-23-3-5-25(6-4-23)35-11-15-38-16-12-35/h1-8,17-18,20,27,30H,9-16,19H2,(H,32,33).
What are the key properties of 8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde has a molecular weight of 512.61 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-morpholin-4-ylanilino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is sourced from PubChem (CID 174626868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).