3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide

C26H50FN7O2 — CID 138646086

IUPAC3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCOCCN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2NCC(F)CCC23CCCCC3)CC1
InChIInChI=1S/C26H50FN7O2/c1-36-16-15-33-11-13-34(14-12-33)21-6-10-30-18-20(21)32-25(35)22(24(28)29)23-26(7-3-2-4-8-26)9-5-19(27)17-31-23/h19-24,30-31H,2-18,28-29H2,1H3,(H,32,35)
InChIKeyYVGJAADGQKJKIJ-UHFFFAOYSA-N
MW511.73 g/mol
LogP-0.00
Rot. Bonds8

About 3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 138646086) has the molecular formula C26H50FN7O2 and a molecular weight of 511.73 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID138646086
Molecular FormulaC26H50FN7O2
Molecular Weight511.73 g/mol
Exact Mass511.40
IUPAC Name3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCOCCN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2NCC(F)CCC23CCCCC3)CC1
InChIInChI=1S/C26H50FN7O2/c1-36-16-15-33-11-13-34(14-12-33)21-6-10-30-18-20(21)32-25(35)22(24(28)29)23-26(7-3-2-4-8-26)9-5-19(27)17-31-23/h19-24,30-31H,2-18,28-29H2,1H3,(H,32,35)
InChIKeyYVGJAADGQKJKIJ-UHFFFAOYSA-N
XLogP-0.00
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.73
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 138646086) is 3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide is COCCN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2NCC(F)CCC23CCCCC3)CC1.
What is the InChIKey of 3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is YVGJAADGQKJKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50FN7O2/c1-36-16-15-33-11-13-34(14-12-33)21-6-10-30-18-20(21)32-25(35)22(24(28)29)23-26(7-3-2-4-8-26)9-5-19(27)17-31-23/h19-24,30-31H,2-18,28-29H2,1H3,(H,32,35).
What are the key properties of 3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 511.73 g/mol, XLogP of -0.00, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(10-fluoro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 138646086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).