3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide

C28H50FN7O2 — CID 134321935

IUPAC3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC(N2CCCC2=O)CC1)C1CC2(CCCC2)CCC(F)CN1
InChIInChI=1S/C28H50FN7O2/c29-19-5-11-28(9-1-2-10-28)16-21(33-17-19)25(26(30)31)27(38)34-22-18-32-12-6-23(22)35-14-7-20(8-15-35)36-13-3-4-24(36)37/h19-23,25-26,32-33H,1-18,30-31H2,(H,34,38)
InChIKeyNOYNMOAODDIUEG-UHFFFAOYSA-N
MW535.75 g/mol
LogP0.82
Rot. Bonds6

About 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 134321935) has the molecular formula C28H50FN7O2 and a molecular weight of 535.75 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID134321935
Molecular FormulaC28H50FN7O2
Molecular Weight535.75 g/mol
Exact Mass535.40
IUPAC Name3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC(N2CCCC2=O)CC1)C1CC2(CCCC2)CCC(F)CN1
InChIInChI=1S/C28H50FN7O2/c29-19-5-11-28(9-1-2-10-28)16-21(33-17-19)25(26(30)31)27(38)34-22-18-32-12-6-23(22)35-14-7-20(8-15-35)36-13-3-4-24(36)37/h19-23,25-26,32-33H,1-18,30-31H2,(H,34,38)
InChIKeyNOYNMOAODDIUEG-UHFFFAOYSA-N
XLogP0.82
TPSA128.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.75
LogP ≤ 50.82
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-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 134321935) is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCC(N2CCCC2=O)CC1)C1CC2(CCCC2)CCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is NOYNMOAODDIUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50FN7O2/c29-19-5-11-28(9-1-2-10-28)16-21(33-17-19)25(26(30)31)27(38)34-22-18-32-12-6-23(22)35-14-7-20(8-15-35)36-13-3-4-24(36)37/h19-23,25-26,32-33H,1-18,30-31H2,(H,34,38).
What are the key properties of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 535.75 g/mol, XLogP of 0.82, 6 rotatable bonds, 5 hydrogen bond donors, and 7 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-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 134321935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).