N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide

C29H32N8O3 — CID 170536528

IUPACN-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NC(=O)C(C)(C)O)cnc4/C(C#N)=C\N)cn2)C3)cn1
InChIInChI=1S/C29H32N8O3/c1-29(2,39)28(38)35-21-8-24(27(34-14-21)20(10-30)11-31)19-5-6-25(32-13-19)36-16-22-9-23(17-36)37(22)15-18-4-7-26(40-3)33-12-18/h4-8,10,12-14,22-23,39H,9,15-17,30H2,1-3H3,(H,35,38)/b20-10-
InChIKeyLFVAGYYAJBYMNS-JMIUGGIZSA-N
MW540.63 g/mol
LogP2.54
Rot. Bonds8

About N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide

N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide (PubChem CID 170536528) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide
PubChem CID170536528
Molecular FormulaC29H32N8O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC NameN-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NC(=O)C(C)(C)O)cnc4/C(C#N)=C\N)cn2)C3)cn1
InChIInChI=1S/C29H32N8O3/c1-29(2,39)28(38)35-21-8-24(27(34-14-21)20(10-30)11-31)19-5-6-25(32-13-19)36-16-22-9-23(17-36)37(22)15-18-4-7-26(40-3)33-12-18/h4-8,10,12-14,22-23,39H,9,15-17,30H2,1-3H3,(H,35,38)/b20-10-
InChIKeyLFVAGYYAJBYMNS-JMIUGGIZSA-N
XLogP2.54
TPSA153.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide (CID 170536528) is N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NC(=O)C(C)(C)O)cnc4/C(C#N)=C\N)cn2)C3)cn1.
What is the InChIKey of N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is LFVAGYYAJBYMNS-JMIUGGIZSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-29(2,39)28(38)35-21-8-24(27(34-14-21)20(10-30)11-31)19-5-6-25(32-13-19)36-16-22-9-23(17-36)37(22)15-18-4-7-26(40-3)33-12-18/h4-8,10,12-14,22-23,39H,9,15-17,30H2,1-3H3,(H,35,38)/b20-10-.
What are the key properties of N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide?
N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 540.63 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(E)-2-amino-1-cyanoethenyl]-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 170536528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).