3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide

C28H48FN7O — CID 155150911

IUPAC3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN2CCC1CC2)C1CC2(CCCCCC2)CCC(F)=C=N1
InChIInChI=1S/C28H48FN7O/c29-20-5-11-28(9-3-1-2-4-10-28)17-22(33-18-20)25(26(30)31)27(37)34-23-19-32-12-6-24(23)36-16-15-35-13-7-21(36)8-14-35/h21-26,32H,1-17,19,30-31H2,(H,34,37)
InChIKeySJWGALQDSYCTPX-UHFFFAOYSA-N
MW517.74 g/mol
LogP1.89
Rot. Bonds5

About 3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide

3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide (PubChem CID 155150911) has the molecular formula C28H48FN7O and a molecular weight of 517.74 g/mol. Its IUPAC name is 3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide
PubChem CID155150911
Molecular FormulaC28H48FN7O
Molecular Weight517.74 g/mol
Exact Mass517.39
IUPAC Name3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN2CCC1CC2)C1CC2(CCCCCC2)CCC(F)=C=N1
InChIInChI=1S/C28H48FN7O/c29-20-5-11-28(9-3-1-2-4-10-28)17-22(33-18-20)25(26(30)31)27(37)34-23-19-32-12-6-24(23)36-16-15-35-13-7-21(36)8-14-35/h21-26,32H,1-17,19,30-31H2,(H,34,37)
InChIKeySJWGALQDSYCTPX-UHFFFAOYSA-N
XLogP1.89
TPSA112.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.74
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide (CID 155150911) is 3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCN2CCC1CC2)C1CC2(CCCCCC2)CCC(F)=C=N1.
What is the InChIKey of 3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide?
The InChIKey is SJWGALQDSYCTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48FN7O/c29-20-5-11-28(9-3-1-2-4-10-28)17-22(33-18-20)25(26(30)31)27(37)34-23-19-32-12-6-24(23)36-16-15-35-13-7-21(36)8-14-35/h21-26,32H,1-17,19,30-31H2,(H,34,37).
What are the key properties of 3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide?
3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide has a molecular weight of 517.74 g/mol, XLogP of 1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.7]tetradeca-10,11-dien-9-yl)propanamide is sourced from PubChem (CID 155150911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).