tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate

C27H32N6O5 — CID 170090301

IUPACtert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate
SMILESCC(=O)c1cc(C)[nH]c1/C=C1\C(=O)Nc2cnc(-c3cnn(C)c3COCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C27H32N6O5/c1-15-9-17(16(2)34)22(31-15)11-19-18-10-21(29-13-23(18)32-25(19)35)20-12-30-33(6)24(20)14-37-8-7-28-26(36)38-27(3,4)5/h9-13,31H,7-8,14H2,1-6H3,(H,28,36)(H,32,35)/b19-11-
InChIKeyVMGXLMXGNYDDBN-ODLFYWEKSA-N
MW520.59 g/mol
LogP3.86
Rot. Bonds8

About tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate

tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate (PubChem CID 170090301) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate
PubChem CID170090301
Molecular FormulaC27H32N6O5
Molecular Weight520.59 g/mol
Exact Mass520.24
IUPAC Nametert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate
SMILESCC(=O)c1cc(C)[nH]c1/C=C1\C(=O)Nc2cnc(-c3cnn(C)c3COCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C27H32N6O5/c1-15-9-17(16(2)34)22(31-15)11-19-18-10-21(29-13-23(18)32-25(19)35)20-12-30-33(6)24(20)14-37-8-7-28-26(36)38-27(3,4)5/h9-13,31H,7-8,14H2,1-6H3,(H,28,36)(H,32,35)/b19-11-
InChIKeyVMGXLMXGNYDDBN-ODLFYWEKSA-N
XLogP3.86
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate (CID 170090301) is tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate is CC(=O)c1cc(C)[nH]c1/C=C1\C(=O)Nc2cnc(-c3cnn(C)c3COCCNC(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate?
The InChIKey is VMGXLMXGNYDDBN-ODLFYWEKSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-15-9-17(16(2)34)22(31-15)11-19-18-10-21(29-13-23(18)32-25(19)35)20-12-30-33(6)24(20)14-37-8-7-28-26(36)38-27(3,4)5/h9-13,31H,7-8,14H2,1-6H3,(H,28,36)(H,32,35)/b19-11-.
What are the key properties of tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate?
tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate has a molecular weight of 520.59 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[(3Z)-3-[(3-acetyl-5-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-methylpyrazol-5-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 170090301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).