1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

C35H35N7O5 — CID 46830152

IUPAC1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
SMILESCn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4C5CCC4COC5)CC3)ccnc21
InChIInChI=1S/C35H35N7O5/c1-40-18-22(15-30-32(43)27-16-23(4-7-29(27)47-30)38-35(45)39-24-3-2-11-36-17-24)31-28(8-12-37-33(31)40)41-13-9-21(10-14-41)34(44)42-25-5-6-26(42)20-46-19-25/h2-4,7-8,11-12,15-18,21,25-26H,5-6,9-10,13-14,19-20H2,1H3,(H2,38,39,45)/b30-15-
InChIKeyBXXXTYRVJWRSTE-MNDYBZJGSA-N
MW633.71 g/mol
LogP4.83
Rot. Bonds5

About 1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (PubChem CID 46830152) has the molecular formula C35H35N7O5 and a molecular weight of 633.71 g/mol. Its IUPAC name is 1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
PubChem CID46830152
Molecular FormulaC35H35N7O5
Molecular Weight633.71 g/mol
Exact Mass633.27
IUPAC Name1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
SMILESCn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4C5CCC4COC5)CC3)ccnc21
InChIInChI=1S/C35H35N7O5/c1-40-18-22(15-30-32(43)27-16-23(4-7-29(27)47-30)38-35(45)39-24-3-2-11-36-17-24)31-28(8-12-37-33(31)40)41-13-9-21(10-14-41)34(44)42-25-5-6-26(42)20-46-19-25/h2-4,7-8,11-12,15-18,21,25-26H,5-6,9-10,13-14,19-20H2,1H3,(H2,38,39,45)/b30-15-
InChIKeyBXXXTYRVJWRSTE-MNDYBZJGSA-N
XLogP4.83
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.71
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (CID 46830152) is 1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4C5CCC4COC5)CC3)ccnc21.
What is the InChIKey of 1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The InChIKey is BXXXTYRVJWRSTE-MNDYBZJGSA-N. The full InChI is InChI=1S/C35H35N7O5/c1-40-18-22(15-30-32(43)27-16-23(4-7-29(27)47-30)38-35(45)39-24-3-2-11-36-17-24)31-28(8-12-37-33(31)40)41-13-9-21(10-14-41)34(44)42-25-5-6-26(42)20-46-19-25/h2-4,7-8,11-12,15-18,21,25-26H,5-6,9-10,13-14,19-20H2,1H3,(H2,38,39,45)/b30-15-.
What are the key properties of 1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea has a molecular weight of 633.71 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[[1-methyl-4-[4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 46830152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).