tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate

C23H30ClN5O2 — CID 144666174

IUPACtert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC/N=C/C(=CN)c2cnc3ccc(Cl)nc3c2)CC1
InChIInChI=1S/C23H30ClN5O2/c1-23(2,3)31-22(30)29-10-7-16(8-11-29)6-9-26-14-18(13-25)17-12-20-19(27-15-17)4-5-21(24)28-20/h4-5,12-16H,6-11,25H2,1-3H3/b18-13?,26-14+
InChIKeyJZHUFENRGQBNQV-NIMCFLJRSA-N
MW443.98 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate (PubChem CID 144666174) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate
PubChem CID144666174
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Nametert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC/N=C/C(=CN)c2cnc3ccc(Cl)nc3c2)CC1
InChIInChI=1S/C23H30ClN5O2/c1-23(2,3)31-22(30)29-10-7-16(8-11-29)6-9-26-14-18(13-25)17-12-20-19(27-15-17)4-5-21(24)28-20/h4-5,12-16H,6-11,25H2,1-3H3/b18-13?,26-14+
InChIKeyJZHUFENRGQBNQV-NIMCFLJRSA-N
XLogP4.69
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate
CID 144521313
2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine
CID 148614261
3-(azetidin-3-ylmethylimino)-2-(6-chloro-1,5-naphthyridin-3-yl)prop-1-en-1-amine
CID 149300263
tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90288181
tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane
CID 160523979
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368
tert-butyl (3R)-3-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 90288629
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 4-[(5-chloropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303122
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]pyridine-3-carboxylic acid
CID 19034100
tert-butyl piperidine-1-carboxylate;6-chloro-1,5-naphthyridine-3,4-diamine
CID 144847195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate (CID 144666174) is tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC/N=C/C(=CN)c2cnc3ccc(Cl)nc3c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is JZHUFENRGQBNQV-NIMCFLJRSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-23(2,3)31-22(30)29-10-7-16(8-11-29)6-9-26-14-18(13-25)17-12-20-19(27-15-17)4-5-21(24)28-20/h4-5,12-16H,6-11,25H2,1-3H3/b18-13?,26-14+.
What are the key properties of tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 443.98 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 144666174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).