3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide

C28H52FN7O — CID 155150755

IUPAC3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
SMILESCN1CCN(C2C(NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CNCC2C2CC2)CC1
InChIInChI=1S/C28H52FN7O/c1-35-11-13-36(14-12-35)25-21(19-5-6-19)17-32-18-23(25)34-27(37)24(26(30)31)22-15-28(8-3-2-4-9-28)10-7-20(29)16-33-22/h19-26,32-33H,2-18,30-31H2,1H3,(H,34,37)
InChIKeyJOWQNLDEJLGZMU-UHFFFAOYSA-N
MW521.77 g/mol
LogP1.01
Rot. Bonds6

About 3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide

3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide (PubChem CID 155150755) has the molecular formula C28H52FN7O and a molecular weight of 521.77 g/mol. Its IUPAC name is 3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
PubChem CID155150755
Molecular FormulaC28H52FN7O
Molecular Weight521.77 g/mol
Exact Mass521.42
IUPAC Name3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
SMILESCN1CCN(C2C(NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CNCC2C2CC2)CC1
InChIInChI=1S/C28H52FN7O/c1-35-11-13-36(14-12-35)25-21(19-5-6-19)17-32-18-23(25)34-27(37)24(26(30)31)22-15-28(8-3-2-4-9-28)10-7-20(29)16-33-22/h19-26,32-33H,2-18,30-31H2,1H3,(H,34,37)
InChIKeyJOWQNLDEJLGZMU-UHFFFAOYSA-N
XLogP1.01
TPSA111.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.77
LogP ≤ 51.01
H-Bond Donors ≤ 55
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-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide (CID 155150755) is 3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide is CN1CCN(C2C(NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CNCC2C2CC2)CC1.
What is the InChIKey of 3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
The InChIKey is JOWQNLDEJLGZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52FN7O/c1-35-11-13-36(14-12-35)25-21(19-5-6-19)17-32-18-23(25)34-27(37)24(26(30)31)22-15-28(8-3-2-4-9-28)10-7-20(29)16-33-22/h19-26,32-33H,2-18,30-31H2,1H3,(H,34,37).
What are the key properties of 3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide has a molecular weight of 521.77 g/mol, XLogP of 1.01, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[5-cyclopropyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide is sourced from PubChem (CID 155150755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).