[(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

C20H19ClN6O3 — CID 118643667

IUPAC[(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
SMILESCOc1ncccc1-c1nc2ncc(Cl)c(N[C@H]3[C@@H](OC(N)=O)[C@@H]4C=C[C@H]3C4)c2[nH]1
InChIInChI=1S/C20H19ClN6O3/c1-29-19-11(3-2-6-23-19)17-26-15-14(12(21)8-24-18(15)27-17)25-13-9-4-5-10(7-9)16(13)30-20(22)28/h2-6,8-10,13,16H,7H2,1H3,(H2,22,28)(H2,24,25,26,27)/t9-,10+,13+,16-/m0/s1
InChIKeyGIAOEVCZMOPHBW-XOUNRIGKSA-N
MW426.86 g/mol
LogP3.13
Rot. Bonds5

About [(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

[(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 118643667) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

Molecular Properties

Compound Name[(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
PubChem CID118643667
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name[(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
SMILESCOc1ncccc1-c1nc2ncc(Cl)c(N[C@H]3[C@@H](OC(N)=O)[C@@H]4C=C[C@H]3C4)c2[nH]1
InChIInChI=1S/C20H19ClN6O3/c1-29-19-11(3-2-6-23-19)17-26-15-14(12(21)8-24-18(15)27-17)25-13-9-4-5-10(7-9)16(13)30-20(22)28/h2-6,8-10,13,16H,7H2,1H3,(H2,22,28)(H2,24,25,26,27)/t9-,10+,13+,16-/m0/s1
InChIKeyGIAOEVCZMOPHBW-XOUNRIGKSA-N
XLogP3.13
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?
The IUPAC name of [(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 118643667) is [(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.
What is the SMILES notation for [(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?
The canonical SMILES for [(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is COc1ncccc1-c1nc2ncc(Cl)c(N[C@H]3[C@@H](OC(N)=O)[C@@H]4C=C[C@H]3C4)c2[nH]1.
What is the InChIKey of [(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?
The InChIKey is GIAOEVCZMOPHBW-XOUNRIGKSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c1-29-19-11(3-2-6-23-19)17-26-15-14(12(21)8-24-18(15)27-17)25-13-9-4-5-10(7-9)16(13)30-20(22)28/h2-6,8-10,13,16H,7H2,1H3,(H2,22,28)(H2,24,25,26,27)/t9-,10+,13+,16-/m0/s1.
What are the key properties of [(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?
[(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate has a molecular weight of 426.86 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R)-3-[[6-chloro-2-(2-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is sourced from PubChem (CID 118643667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).