ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen

C27H30N8O5 — CID 155742942

IUPACethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen
SMILES[H]/N=C(\C(=O)OCC)N(C)Nc1ncc(OC)c2c(C(=O)C(=O)N3CCC(=C(C#N)c4ccccn4)CC3)c[nH]c12.[H][H]
InChIInChI=1S/C27H28N8O5.H2/c1-4-40-27(38)24(29)34(2)33-25-22-21(20(39-3)15-32-25)18(14-31-22)23(36)26(37)35-11-8-16(9-12-35)17(13-28)19-7-5-6-10-30-19;/h5-7,10,14-15,29,31H,4,8-9,11-12H2,1-3H3,(H,32,33);1H/b29-24+;
InChIKeyCKYFVCHQELLYHF-DHRMVMEWSA-N
MW546.59 g/mol
LogP2.79
Rot. Bonds7

About ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen

ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen (PubChem CID 155742942) has the molecular formula C27H30N8O5 and a molecular weight of 546.59 g/mol. Its IUPAC name is ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen
PubChem CID155742942
Molecular FormulaC27H30N8O5
Molecular Weight546.59 g/mol
Exact Mass546.23
IUPAC Nameethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen
SMILES[H]/N=C(\C(=O)OCC)N(C)Nc1ncc(OC)c2c(C(=O)C(=O)N3CCC(=C(C#N)c4ccccn4)CC3)c[nH]c12.[H][H]
InChIInChI=1S/C27H28N8O5.H2/c1-4-40-27(38)24(29)34(2)33-25-22-21(20(39-3)15-32-25)18(14-31-22)23(36)26(37)35-11-8-16(9-12-35)17(13-28)19-7-5-6-10-30-19;/h5-7,10,14-15,29,31H,4,8-9,11-12H2,1-3H3,(H,32,33);1H/b29-24+;
InChIKeyCKYFVCHQELLYHF-DHRMVMEWSA-N
XLogP2.79
TPSA177.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen?
The IUPAC name of ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen (CID 155742942) is ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen.
What is the SMILES notation for ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen?
The canonical SMILES for ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen is [H]/N=C(\C(=O)OCC)N(C)Nc1ncc(OC)c2c(C(=O)C(=O)N3CCC(=C(C#N)c4ccccn4)CC3)c[nH]c12.[H][H].
What is the InChIKey of ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen?
The InChIKey is CKYFVCHQELLYHF-DHRMVMEWSA-N. The full InChI is InChI=1S/C27H28N8O5.H2/c1-4-40-27(38)24(29)34(2)33-25-22-21(20(39-3)15-32-25)18(14-31-22)23(36)26(37)35-11-8-16(9-12-35)17(13-28)19-7-5-6-10-30-19;/h5-7,10,14-15,29,31H,4,8-9,11-12H2,1-3H3,(H,32,33);1H/b29-24+;.
What are the key properties of ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen?
ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen has a molecular weight of 546.59 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[3-[2-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-methylamino]-2-iminoacetate;molecular hydrogen is sourced from PubChem (CID 155742942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).