3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide

C28H53FN6O — CID 138645961

IUPAC3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide
SMILESCCCCCCC1(NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CNCC2C1CCN2C
InChIInChI=1S/C28H53FN6O/c1-3-4-5-6-13-28(19-32-18-23-21(28)10-15-35(23)2)34-26(36)24(25(30)31)22-16-27(11-7-8-12-27)14-9-20(29)17-33-22/h20-25,32-33H,3-19,30-31H2,1-2H3,(H,34,36)
InChIKeyJDJGCOSJSSHYSX-UHFFFAOYSA-N
MW508.77 g/mol
LogP2.64
Rot. Bonds9

About 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide (PubChem CID 138645961) has the molecular formula C28H53FN6O and a molecular weight of 508.77 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide
PubChem CID138645961
Molecular FormulaC28H53FN6O
Molecular Weight508.77 g/mol
Exact Mass508.43
IUPAC Name3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide
SMILESCCCCCCC1(NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CNCC2C1CCN2C
InChIInChI=1S/C28H53FN6O/c1-3-4-5-6-13-28(19-32-18-23-21(28)10-15-35(23)2)34-26(36)24(25(30)31)22-16-27(11-7-8-12-27)14-9-20(29)17-33-22/h20-25,32-33H,3-19,30-31H2,1-2H3,(H,34,36)
InChIKeyJDJGCOSJSSHYSX-UHFFFAOYSA-N
XLogP2.64
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.77
LogP ≤ 52.64
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide?
The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide (CID 138645961) is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide?
The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide is CCCCCCC1(NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CNCC2C1CCN2C.
What is the InChIKey of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide?
The InChIKey is JDJGCOSJSSHYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53FN6O/c1-3-4-5-6-13-28(19-32-18-23-21(28)10-15-35(23)2)34-26(36)24(25(30)31)22-16-27(11-7-8-12-27)14-9-20(29)17-33-22/h20-25,32-33H,3-19,30-31H2,1-2H3,(H,34,36).
What are the key properties of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide?
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide has a molecular weight of 508.77 g/mol, XLogP of 2.64, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide is sourced from PubChem (CID 138645961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).