1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde

C30H29Cl3N3O2P — CID 142155938

IUPAC1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde
SMILESCC(C)(C)N1CCC(C=O)(c2cc(-c3ccc(P)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIInChI=1S/C30H29Cl3N3O2P/c1-29(2,3)35-13-11-30(17-37,12-14-35)25-16-21(19-8-7-18(39)15-24(19)33)20-9-10-26(38)36(28(20)34-25)27-22(31)5-4-6-23(27)32/h4-10,15-17H,11-14,39H2,1-3H3
InChIKeyPGFJLPFGZSGKBL-UHFFFAOYSA-N
MW600.91 g/mol
LogP6.84
Rot. Bonds4

About 1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde

1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde (PubChem CID 142155938) has the molecular formula C30H29Cl3N3O2P and a molecular weight of 600.91 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde
PubChem CID142155938
Molecular FormulaC30H29Cl3N3O2P
Molecular Weight600.91 g/mol
Exact Mass599.11
IUPAC Name1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde
SMILESCC(C)(C)N1CCC(C=O)(c2cc(-c3ccc(P)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIInChI=1S/C30H29Cl3N3O2P/c1-29(2,3)35-13-11-30(17-37,12-14-35)25-16-21(19-8-7-18(39)15-24(19)33)20-9-10-26(38)36(28(20)34-25)27-22(31)5-4-6-23(27)32/h4-10,15-17H,11-14,39H2,1-3H3
InChIKeyPGFJLPFGZSGKBL-UHFFFAOYSA-N
XLogP6.84
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.91
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde (CID 142155938) is 1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde is CC(C)(C)N1CCC(C=O)(c2cc(-c3ccc(P)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3n2)CC1.
What is the InChIKey of 1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde?
The InChIKey is PGFJLPFGZSGKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl3N3O2P/c1-29(2,3)35-13-11-30(17-37,12-14-35)25-16-21(19-8-7-18(39)15-24(19)33)20-9-10-26(38)36(28(20)34-25)27-22(31)5-4-6-23(27)32/h4-10,15-17H,11-14,39H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde?
1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde has a molecular weight of 600.91 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 142155938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).