N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide

C26H41N3O — CID 146616100

IUPACN-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide
SMILESC/C=C\c1ncc(NC(=O)C2CCCCCCC2)c(C2CCCCCCC2)c1NC
InChIInChI=1S/C26H41N3O/c1-3-14-22-25(27-2)24(20-15-10-6-4-7-11-16-20)23(19-28-22)29-26(30)21-17-12-8-5-9-13-18-21/h3,14,19-21,27H,4-13,15-18H2,1-2H3,(H,29,30)/b14-3-
InChIKeyVEILQQJZGDCMDU-BNNQUZSASA-N
MW411.63 g/mol
LogP7.28
Rot. Bonds5

About N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide

N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide (PubChem CID 146616100) has the molecular formula C26H41N3O and a molecular weight of 411.63 g/mol. Its IUPAC name is N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide.

Molecular Properties

Compound NameN-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide
PubChem CID146616100
Molecular FormulaC26H41N3O
Molecular Weight411.63 g/mol
Exact Mass411.32
IUPAC NameN-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide
SMILESC/C=C\c1ncc(NC(=O)C2CCCCCCC2)c(C2CCCCCCC2)c1NC
InChIInChI=1S/C26H41N3O/c1-3-14-22-25(27-2)24(20-15-10-6-4-7-11-16-20)23(19-28-22)29-26(30)21-17-12-8-5-9-13-18-21/h3,14,19-21,27H,4-13,15-18H2,1-2H3,(H,29,30)/b14-3-
InChIKeyVEILQQJZGDCMDU-BNNQUZSASA-N
XLogP7.28
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide?
The IUPAC name of N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide (CID 146616100) is N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide.
What is the SMILES notation for N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide?
The canonical SMILES for N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide is C/C=C\c1ncc(NC(=O)C2CCCCCCC2)c(C2CCCCCCC2)c1NC.
What is the InChIKey of N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide?
The InChIKey is VEILQQJZGDCMDU-BNNQUZSASA-N. The full InChI is InChI=1S/C26H41N3O/c1-3-14-22-25(27-2)24(20-15-10-6-4-7-11-16-20)23(19-28-22)29-26(30)21-17-12-8-5-9-13-18-21/h3,14,19-21,27H,4-13,15-18H2,1-2H3,(H,29,30)/b14-3-.
What are the key properties of N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide?
N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide has a molecular weight of 411.63 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclooctyl-5-(methylamino)-6-[(Z)-prop-1-enyl]-3-pyridinyl]cyclooctanecarboxamide is sourced from PubChem (CID 146616100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).