tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate

C24H31ClN6O4 — CID 118643599

IUPACtert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCCC(c2nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)C1
InChIInChI=1S/C24H31ClN6O4/c1-24(2,3)34-23(33)35-31-8-4-5-14(11-31)21-29-19-18(15(25)10-27-22(19)30-21)28-17-13-7-6-12(9-13)16(17)20(26)32/h6-7,10,12-14,16-17H,4-5,8-9,11H2,1-3H3,(H2,26,32)(H2,27,28,29,30)/t12-,13+,14?,16+,17-/m1/s1
InChIKeyJOGXEBSRZRKVOE-NNEPTKMSSA-N
MW503.00 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate

tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate (PubChem CID 118643599) has the molecular formula C24H31ClN6O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate
PubChem CID118643599
Molecular FormulaC24H31ClN6O4
Molecular Weight503.00 g/mol
Exact Mass502.21
IUPAC Nametert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCCC(c2nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)C1
InChIInChI=1S/C24H31ClN6O4/c1-24(2,3)34-23(33)35-31-8-4-5-14(11-31)21-29-19-18(15(25)10-27-22(19)30-21)28-17-13-7-6-12(9-13)16(17)20(26)32/h6-7,10,12-14,16-17H,4-5,8-9,11H2,1-3H3,(H2,26,32)(H2,27,28,29,30)/t12-,13+,14?,16+,17-/m1/s1
InChIKeyJOGXEBSRZRKVOE-NNEPTKMSSA-N
XLogP3.75
TPSA135.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate with MolForge

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Related Compounds

3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123935856
(1S,2S,3R,4S)-3-[[6-chloro-2-[2-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71677989
(1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71679171
(1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118643720
6-[(6-chloro-2-piperidin-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)amino]-5-ethylcyclohex-3-ene-1-carboxamide
CID 123983333
[(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
CID 118643616
3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 78147078
tert-butyl (3R)-3-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 95387218
(2R,3S)-3-[[5-chloro-2-[[2-methoxy-6-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 153449090
[(1S,2S,3R,4R)-3-[[6-chloro-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N,N-dimethylcarbamate
CID 118643607
(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 143149985
(1S,4R)-3-[[5-chloro-2-[[(7S)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 134693061

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate (CID 118643599) is tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CCCC(c2nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)C1.
What is the InChIKey of tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate?
The InChIKey is JOGXEBSRZRKVOE-NNEPTKMSSA-N. The full InChI is InChI=1S/C24H31ClN6O4/c1-24(2,3)34-23(33)35-31-8-4-5-14(11-31)21-29-19-18(15(25)10-27-22(19)30-21)28-17-13-7-6-12(9-13)16(17)20(26)32/h6-7,10,12-14,16-17H,4-5,8-9,11H2,1-3H3,(H2,26,32)(H2,27,28,29,30)/t12-,13+,14?,16+,17-/m1/s1.
What are the key properties of tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate?
tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate has a molecular weight of 503.00 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[7-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl] carbonate is sourced from PubChem (CID 118643599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).