[1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane

C26H45N3O — CID 142966302

IUPAC[1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane
SMILESC#CC/C=C(\C=C/CC)N1CCC(C(=O)N2CCCN(C(C)C)CC2)CC1.CCC
InChIInChI=1S/C23H37N3O.C3H8/c1-5-7-10-22(11-8-6-2)25-16-12-21(13-17-25)23(27)26-15-9-14-24(18-19-26)20(3)4;1-3-2/h1,8,10-11,20-21H,6-7,9,12-19H2,2-4H3;3H2,1-2H3/b11-8-,22-10+;
InChIKeyWDOPDNGUQUCDTQ-OZDSPVSJSA-N
MW415.67 g/mol
LogP4.93
Rot. Bonds6

About [1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane

[1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane (PubChem CID 142966302) has the molecular formula C26H45N3O and a molecular weight of 415.67 g/mol. Its IUPAC name is [1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane.

Molecular Properties

Compound Name[1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane
PubChem CID142966302
Molecular FormulaC26H45N3O
Molecular Weight415.67 g/mol
Exact Mass415.36
IUPAC Name[1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane
SMILESC#CC/C=C(\C=C/CC)N1CCC(C(=O)N2CCCN(C(C)C)CC2)CC1.CCC
InChIInChI=1S/C23H37N3O.C3H8/c1-5-7-10-22(11-8-6-2)25-16-12-21(13-17-25)23(27)26-15-9-14-24(18-19-26)20(3)4;1-3-2/h1,8,10-11,20-21H,6-7,9,12-19H2,2-4H3;3H2,1-2H3/b11-8-,22-10+;
InChIKeyWDOPDNGUQUCDTQ-OZDSPVSJSA-N
XLogP4.93
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.67
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane?
The IUPAC name of [1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane (CID 142966302) is [1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane.
What is the SMILES notation for [1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane?
The canonical SMILES for [1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane is C#CC/C=C(\C=C/CC)N1CCC(C(=O)N2CCCN(C(C)C)CC2)CC1.CCC.
What is the InChIKey of [1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane?
The InChIKey is WDOPDNGUQUCDTQ-OZDSPVSJSA-N. The full InChI is InChI=1S/C23H37N3O.C3H8/c1-5-7-10-22(11-8-6-2)25-16-12-21(13-17-25)23(27)26-15-9-14-24(18-19-26)20(3)4;1-3-2/h1,8,10-11,20-21H,6-7,9,12-19H2,2-4H3;3H2,1-2H3/b11-8-,22-10+;.
What are the key properties of [1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane?
[1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane has a molecular weight of 415.67 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4E,6Z)-nona-4,6-dien-1-yn-5-yl]piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;propane is sourced from PubChem (CID 142966302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).