tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane

C34H46I2N8O2 — CID 157307701

IUPACtert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane
SMILESC.CN(C(=O)OC(C)(C)C)C1CCN(c2cnc3ccc(I)nc3c2)CC1.CNC1CCN(c2cnc3ccc(I)nc3c2)CC1
InChIInChI=1S/C19H25IN4O2.C14H17IN4.CH4/c1-19(2,3)26-18(25)23(4)13-7-9-24(10-8-13)14-11-16-15(21-12-14)5-6-17(20)22-16;1-16-10-4-6-19(7-5-10)11-8-13-12(17-9-11)2-3-14(15)18-13;/h5-6,11-13H,7-10H2,1-4H3;2-3,8-10,16H,4-7H2,1H3;1H4
InChIKeyBCRHXXSOTVEGAI-UHFFFAOYSA-N
MW852.60 g/mol
LogP7.13
Rot. Bonds4

About tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane

tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane (PubChem CID 157307701) has the molecular formula C34H46I2N8O2 and a molecular weight of 852.60 g/mol. Its IUPAC name is tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane.

Molecular Properties

Compound Nametert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane
PubChem CID157307701
Molecular FormulaC34H46I2N8O2
Molecular Weight852.60 g/mol
Exact Mass852.18
IUPAC Nametert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane
SMILESC.CN(C(=O)OC(C)(C)C)C1CCN(c2cnc3ccc(I)nc3c2)CC1.CNC1CCN(c2cnc3ccc(I)nc3c2)CC1
InChIInChI=1S/C19H25IN4O2.C14H17IN4.CH4/c1-19(2,3)26-18(25)23(4)13-7-9-24(10-8-13)14-11-16-15(21-12-14)5-6-17(20)22-16;1-16-10-4-6-19(7-5-10)11-8-13-12(17-9-11)2-3-14(15)18-13;/h5-6,11-13H,7-10H2,1-4H3;2-3,8-10,16H,4-7H2,1H3;1H4
InChIKeyBCRHXXSOTVEGAI-UHFFFAOYSA-N
XLogP7.13
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.60
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]carbamate;tert-butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-N-methyl-6-(trifluoromethyl)pyridine-3,4-diamine;6-(trifluoromethyl)pyridine-3,4-diamine
CID 158591909
tert-butyl 3-[[(2S)-2-[5-(5-fluoro-2-piperidin-4-yl-3-pyridinyl)pyrazin-2-yl]cyclopropyl]methyl]-4-(5-fluoro-3-pyrazin-2-yl-2-pyridinyl)piperidine-1-carboxylate
CID 171849792
tert-butyl N-{2-[(3-amino[1,5]naphthyridin-4-yl)amino]ethyl}carbamate
CID 22172710
Tert-butyl 4-[(3-amino[1,5]naphthyridin-4-yl)amino]butylcarbamate
CID 22172729
tert-butyl N-(2-methyl-1,5-naphthyridin-4-yl)carbamate
CID 53689214
tert-butyl N-(2-ethyl-1,5-naphthyridin-4-yl)carbamate
CID 53789683
N-[2-[2-[3,5,6-tris[2-(4-acetamido-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]-4-pyridinyl]acetamide
CID 54177927
tert-butyl N-[3-(1,5-naphthyridin-2-yl)propyl]carbamate
CID 57287646
Tert-butyl 4-[[(3-amino-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
CID 57515528
Tert-butyl 1-(3-(pyridin-2-yl)-1,6-naphthyridin-2-yl)ethylcarbamate
CID 59634569
3-methyl-9-(6-methyl-3-pyridinyl)-1-piperidin-4-yl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 60141116
Tert-butyl 3-[(3-amino[1,5]naphthyridin-4-yl)amino]propylcarbamate
CID 66958566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane?
The IUPAC name of tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane (CID 157307701) is tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane.
What is the SMILES notation for tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane?
The canonical SMILES for tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane is C.CN(C(=O)OC(C)(C)C)C1CCN(c2cnc3ccc(I)nc3c2)CC1.CNC1CCN(c2cnc3ccc(I)nc3c2)CC1.
What is the InChIKey of tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane?
The InChIKey is BCRHXXSOTVEGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IN4O2.C14H17IN4.CH4/c1-19(2,3)26-18(25)23(4)13-7-9-24(10-8-13)14-11-16-15(21-12-14)5-6-17(20)22-16;1-16-10-4-6-19(7-5-10)11-8-13-12(17-9-11)2-3-14(15)18-13;/h5-6,11-13H,7-10H2,1-4H3;2-3,8-10,16H,4-7H2,1H3;1H4.
What are the key properties of tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane?
tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane has a molecular weight of 852.60 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane is sourced from PubChem (CID 157307701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).