2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide

C28H50FN7O2 — CID 163904409

IUPAC2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide
SMILESCC/C=C\CCC(F)C/N=C(\CCC)C(C(=O)NC1CNCCC1N1CCN2C(=O)CCCC2C1)C(N)N
InChIInChI=1S/C28H50FN7O2/c1-3-5-6-7-10-20(29)17-33-22(9-4-2)26(27(30)31)28(38)34-23-18-32-14-13-24(23)35-15-16-36-21(19-35)11-8-12-25(36)37/h5-6,20-21,23-24,26-27,32H,3-4,7-19,30-31H2,1-2H3,(H,34,38)/b6-5-,33-22+
InChIKeyQMRBVUMROASYLU-YGUFNKRXSA-N
MW535.75 g/mol
LogP1.72
Rot. Bonds13

About 2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide

2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide (PubChem CID 163904409) has the molecular formula C28H50FN7O2 and a molecular weight of 535.75 g/mol. Its IUPAC name is 2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide.

Molecular Properties

Compound Name2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide
PubChem CID163904409
Molecular FormulaC28H50FN7O2
Molecular Weight535.75 g/mol
Exact Mass535.40
IUPAC Name2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide
SMILESCC/C=C\CCC(F)C/N=C(\CCC)C(C(=O)NC1CNCCC1N1CCN2C(=O)CCCC2C1)C(N)N
InChIInChI=1S/C28H50FN7O2/c1-3-5-6-7-10-20(29)17-33-22(9-4-2)26(27(30)31)28(38)34-23-18-32-14-13-24(23)35-15-16-36-21(19-35)11-8-12-25(36)37/h5-6,20-21,23-24,26-27,32H,3-4,7-19,30-31H2,1-2H3,(H,34,38)/b6-5-,33-22+
InChIKeyQMRBVUMROASYLU-YGUFNKRXSA-N
XLogP1.72
TPSA129.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.75
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide?
The IUPAC name of 2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide (CID 163904409) is 2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide.
What is the SMILES notation for 2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide?
The canonical SMILES for 2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide is CC/C=C\CCC(F)C/N=C(\CCC)C(C(=O)NC1CNCCC1N1CCN2C(=O)CCCC2C1)C(N)N.
What is the InChIKey of 2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide?
The InChIKey is QMRBVUMROASYLU-YGUFNKRXSA-N. The full InChI is InChI=1S/C28H50FN7O2/c1-3-5-6-7-10-20(29)17-33-22(9-4-2)26(27(30)31)28(38)34-23-18-32-14-13-24(23)35-15-16-36-21(19-35)11-8-12-25(36)37/h5-6,20-21,23-24,26-27,32H,3-4,7-19,30-31H2,1-2H3,(H,34,38)/b6-5-,33-22+.
What are the key properties of 2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide?
2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide has a molecular weight of 535.75 g/mol, XLogP of 1.72, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethyl)-3-[(Z)-2-fluorooct-5-enyl]imino-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]hexanamide is sourced from PubChem (CID 163904409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).