tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate

C22H28BrN5O2 — CID 148903788

IUPACtert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESC=C(Nc1cnccc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1)c1cccc(Br)n1
InChIInChI=1S/C22H28BrN5O2/c1-15(17-8-5-9-20(23)27-17)25-18-13-24-11-10-19(18)28-12-6-7-16(14-28)26-21(29)30-22(2,3)4/h5,8-11,13,16,25H,1,6-7,12,14H2,2-4H3,(H,26,29)/t16-/m0/s1
InChIKeyPHHMPMANVRCJGZ-INIZCTEOSA-N
MW474.40 g/mol
LogP4.82
Rot. Bonds5

About tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 148903788) has the molecular formula C22H28BrN5O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID148903788
Molecular FormulaC22H28BrN5O2
Molecular Weight474.40 g/mol
Exact Mass473.14
IUPAC Nametert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESC=C(Nc1cnccc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1)c1cccc(Br)n1
InChIInChI=1S/C22H28BrN5O2/c1-15(17-8-5-9-20(23)27-17)25-18-13-24-11-10-19(18)28-12-6-7-16(14-28)26-21(29)30-22(2,3)4/h5,8-11,13,16,25H,1,6-7,12,14H2,2-4H3,(H,26,29)/t16-/m0/s1
InChIKeyPHHMPMANVRCJGZ-INIZCTEOSA-N
XLogP4.82
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

5-Amino-2-bromopyridine, 5-BOC protected
CID 7204889
Tert-butyl 3-(pyridin-2-yl)piperazine-1-carboxylate
CID 72210356
tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 75384597
4-(Boc-amino)-2-bromopyridine
CID 7015522
(2-Bromo-Pyridin-3-Yl)-Carbamic Acid Tert-Butyl Ester
CID 14177127
Tert-butyl 4-[(pyridin-3-yl)amino]piperidine-1-carboxylate
CID 22499486
Tert-butyl ((1-(pyridin-2-ylmethyl)piperidin-2-yl)methyl)carbamate
CID 53626960
ethyl N-[1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate
CID 71871236
tert-Butyl 4-{[(pyridin-2-yl)methyl]amino}piperidine-1-carboxylate
CID 43652155
Tert-butyl (2-(bis(pyridin-2-ylmethyl)amino)ethyl)carbamate
CID 10969935
Ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 71871282
1-[2-(4-{[(5-Bromo-2-pyridinyl)methyl]amino}-1-piperidinyl)ethyl]-7-fluoro-1,5-naphthyridin-2(1h)-one
CID 44129676

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 148903788) is tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate is C=C(Nc1cnccc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1)c1cccc(Br)n1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is PHHMPMANVRCJGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28BrN5O2/c1-15(17-8-5-9-20(23)27-17)25-18-13-24-11-10-19(18)28-12-6-7-16(14-28)26-21(29)30-22(2,3)4/h5,8-11,13,16,25H,1,6-7,12,14H2,2-4H3,(H,26,29)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 474.40 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 148903788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).