[1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium

C30H54F2N7O2+ — CID 123780113

IUPAC[1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium
SMILESCCCCCC(F)/C=[N+](\C)C(C=C(C)CC)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCCC2C1)C(N)N
InChIInChI=1S/C30H53F2N7O2/c1-5-7-8-10-21(31)18-37(4)25(15-20(3)6-2)27(29(33)34)30(41)36-24-17-35-16-23(32)28(24)38-13-14-39-22(19-38)11-9-12-26(39)40/h15,18,21-25,27-29,35H,5-14,16-17,19,33-34H2,1-4H3/p+1/b20-15?,37-18+
InChIKeyBTWLXTWUUCEPDW-KEEYQSRQSA-O
MW582.81 g/mol
LogP1.69
Rot. Bonds13

About [1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium

[1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium (PubChem CID 123780113) has the molecular formula C30H54F2N7O2+ and a molecular weight of 582.81 g/mol. Its IUPAC name is [1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium.

Molecular Properties

Compound Name[1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium
PubChem CID123780113
Molecular FormulaC30H54F2N7O2+
Molecular Weight582.81 g/mol
Exact Mass582.43
IUPAC Name[1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium
SMILESCCCCCC(F)/C=[N+](\C)C(C=C(C)CC)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCCC2C1)C(N)N
InChIInChI=1S/C30H53F2N7O2/c1-5-7-8-10-21(31)18-37(4)25(15-20(3)6-2)27(29(33)34)30(41)36-24-17-35-16-23(32)28(24)38-13-14-39-22(19-38)11-9-12-26(39)40/h15,18,21-25,27-29,35H,5-14,16-17,19,33-34H2,1-4H3/p+1/b20-15?,37-18+
InChIKeyBTWLXTWUUCEPDW-KEEYQSRQSA-O
XLogP1.69
TPSA119.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.81
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium?
The IUPAC name of [1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium (CID 123780113) is [1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium.
What is the SMILES notation for [1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium?
The canonical SMILES for [1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium is CCCCCC(F)/C=[N+](\C)C(C=C(C)CC)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCCC2C1)C(N)N.
What is the InChIKey of [1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium?
The InChIKey is BTWLXTWUUCEPDW-KEEYQSRQSA-O. The full InChI is InChI=1S/C30H53F2N7O2/c1-5-7-8-10-21(31)18-37(4)25(15-20(3)6-2)27(29(33)34)30(41)36-24-17-35-16-23(32)28(24)38-13-14-39-22(19-38)11-9-12-26(39)40/h15,18,21-25,27-29,35H,5-14,16-17,19,33-34H2,1-4H3/p+1/b20-15?,37-18+.
What are the key properties of [1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium?
[1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium has a molecular weight of 582.81 g/mol, XLogP of 1.69, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium is sourced from PubChem (CID 123780113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).