tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate

C23H27N5O2 — CID 123553559

IUPACtert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccnc3ccc(-c4ncccn4)cc23)C1
InChIInChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)27-17-6-4-13-28(15-17)20-9-12-24-19-8-7-16(14-18(19)20)21-25-10-5-11-26-21/h5,7-12,14,17H,4,6,13,15H2,1-3H3,(H,27,29)/t17-/m0/s1
InChIKeyUEQPOMMBSXNBCQ-KRWDZBQOSA-N
MW405.50 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate (PubChem CID 123553559) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate
PubChem CID123553559
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Nametert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccnc3ccc(-c4ncccn4)cc23)C1
InChIInChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)27-17-6-4-13-28(15-17)20-9-12-24-19-8-7-16(14-18(19)20)21-25-10-5-11-26-21/h5,7-12,14,17H,4,6,13,15H2,1-3H3,(H,27,29)/t17-/m0/s1
InChIKeyUEQPOMMBSXNBCQ-KRWDZBQOSA-N
XLogP4.19
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate
CID 77473382
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[1-(8-bromoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133293124
tert-butyl N-[(3R)-1-(2-oxo-1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate
CID 161299292
tert-butyl N-(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl)carbamate
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tert-butyl N-[(3R)-1-(2-chloropyrido[3,2-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
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tert-butyl N-[3-(6-fluoroquinolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 153288878
tert-butyl N-[1-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)azepan-3-yl]carbamate
CID 123942121
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[(3S)-1-[2-chloro-5-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-4-pyridinyl]piperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate (CID 123553559) is tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccnc3ccc(-c4ncccn4)cc23)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate?
The InChIKey is UEQPOMMBSXNBCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)27-17-6-4-13-28(15-17)20-9-12-24-19-8-7-16(14-18(19)20)21-25-10-5-11-26-21/h5,7-12,14,17H,4,6,13,15H2,1-3H3,(H,27,29)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 123553559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).