but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine

C25H29N3O4 — CID 68804193

IUPACbut-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine
SMILESCc1cccc(-c2cncc(NC3C4CC5CC3CN(C5)C4)c2)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H25N3.C4H4O4/c1-14-3-2-4-16(5-14)17-8-20(10-22-9-17)23-21-18-6-15-7-19(21)13-24(11-15)12-18;5-3(6)1-2-4(7)8/h2-5,8-10,15,18-19,21,23H,6-7,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyKILOHHKQZNMQHN-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.52
Rot. Bonds5

About but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine

but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine (PubChem CID 68804193) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine
PubChem CID68804193
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Namebut-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine
SMILESCc1cccc(-c2cncc(NC3C4CC5CC3CN(C5)C4)c2)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H25N3.C4H4O4/c1-14-3-2-4-16(5-14)17-8-20(10-22-9-17)23-21-18-6-15-7-19(21)13-24(11-15)12-18;5-3(6)1-2-4(7)8/h2-5,8-10,15,18-19,21,23H,6-7,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyKILOHHKQZNMQHN-UHFFFAOYSA-N
XLogP3.52
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine?
The IUPAC name of but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine (CID 68804193) is but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine.
What is the SMILES notation for but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine?
The canonical SMILES for but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine is Cc1cccc(-c2cncc(NC3C4CC5CC3CN(C5)C4)c2)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine?
The InChIKey is KILOHHKQZNMQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3.C4H4O4/c1-14-3-2-4-16(5-14)17-8-20(10-22-9-17)23-21-18-6-15-7-19(21)13-24(11-15)12-18;5-3(6)1-2-4(7)8/h2-5,8-10,15,18-19,21,23H,6-7,11-13H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine?
but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine has a molecular weight of 435.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine is sourced from PubChem (CID 68804193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).