3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one

C32H32ClN8O3+ — CID 164560200

IUPAC3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C4CC4)cn([C@@H]4CC[C@H]4OCc4ccccc4)c3=O)n(C)c2c1Cl)=C1/C=NC=C[NH2+]1
InChIInChI=1S/C32H31ClN8O3/c1-40-29-28(33)27(44-26(14-34)23-15-35-11-12-36-23)16-37-30(29)39-32(40)38-22-13-21(20-7-8-20)17-41(31(22)42)24-9-10-25(24)43-18-19-5-3-2-4-6-19/h2-6,11-17,20,24-25,34,36H,7-10,18H2,1H3,(H,37,38,39)/p+1/b26-23+,34-14+/t24-,25-/m1/s1
InChIKeyNOVRRDBSZOWLGR-LJTMVUPGSA-O
MW612.11 g/mol
LogP4.68
Rot. Bonds10

About 3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one

3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one (PubChem CID 164560200) has the molecular formula C32H32ClN8O3+ and a molecular weight of 612.11 g/mol. Its IUPAC name is 3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one.

Molecular Properties

Compound Name3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one
PubChem CID164560200
Molecular FormulaC32H32ClN8O3+
Molecular Weight612.11 g/mol
Exact Mass611.23
IUPAC Name3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C4CC4)cn([C@@H]4CC[C@H]4OCc4ccccc4)c3=O)n(C)c2c1Cl)=C1/C=NC=C[NH2+]1
InChIInChI=1S/C32H31ClN8O3/c1-40-29-28(33)27(44-26(14-34)23-15-35-11-12-36-23)16-37-30(29)39-32(40)38-22-13-21(20-7-8-20)17-41(31(22)42)24-9-10-25(24)43-18-19-5-3-2-4-6-19/h2-6,11-17,20,24-25,34,36H,7-10,18H2,1H3,(H,37,38,39)/p+1/b26-23+,34-14+/t24-,25-/m1/s1
InChIKeyNOVRRDBSZOWLGR-LJTMVUPGSA-O
XLogP4.68
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.11
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one?
The IUPAC name of 3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one (CID 164560200) is 3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one.
What is the SMILES notation for 3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one?
The canonical SMILES for 3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one is [H]/N=C/C(Oc1cnc2nc(Nc3cc(C4CC4)cn([C@@H]4CC[C@H]4OCc4ccccc4)c3=O)n(C)c2c1Cl)=C1/C=NC=C[NH2+]1.
What is the InChIKey of 3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one?
The InChIKey is NOVRRDBSZOWLGR-LJTMVUPGSA-O. The full InChI is InChI=1S/C32H31ClN8O3/c1-40-29-28(33)27(44-26(14-34)23-15-35-11-12-36-23)16-37-30(29)39-32(40)38-22-13-21(20-7-8-20)17-41(31(22)42)24-9-10-25(24)43-18-19-5-3-2-4-6-19/h2-6,11-17,20,24-25,34,36H,7-10,18H2,1H3,(H,37,38,39)/p+1/b26-23+,34-14+/t24-,25-/m1/s1.
What are the key properties of 3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one?
3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one has a molecular weight of 612.11 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one is sourced from PubChem (CID 164560200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).