3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C31H57FN8O2 — CID 163456946

IUPAC3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC1CCCC2(C1)CC(F)CNC(C(C(=O)NC1CNCC(C)C1N1CCC(C(=O)N3CCNCC3)CC1)C(N)N)C2
InChIInChI=1S/C31H57FN8O2/c1-20-4-3-7-31(14-20)15-23(32)18-37-24(16-31)26(28(33)34)29(41)38-25-19-36-17-21(2)27(25)39-10-5-22(6-11-39)30(42)40-12-8-35-9-13-40/h20-28,35-37H,3-19,33-34H2,1-2H3,(H,38,41)
InChIKeyBLGRSDCLVSGYCF-UHFFFAOYSA-N
MW592.85 g/mol
LogP0.37
Rot. Bonds6

About 3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 163456946) has the molecular formula C31H57FN8O2 and a molecular weight of 592.85 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID163456946
Molecular FormulaC31H57FN8O2
Molecular Weight592.85 g/mol
Exact Mass592.46
IUPAC Name3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC1CCCC2(C1)CC(F)CNC(C(C(=O)NC1CNCC(C)C1N1CCC(C(=O)N3CCNCC3)CC1)C(N)N)C2
InChIInChI=1S/C31H57FN8O2/c1-20-4-3-7-31(14-20)15-23(32)18-37-24(16-31)26(28(33)34)29(41)38-25-19-36-17-21(2)27(25)39-10-5-22(6-11-39)30(42)40-12-8-35-9-13-40/h20-28,35-37H,3-19,33-34H2,1-2H3,(H,38,41)
InChIKeyBLGRSDCLVSGYCF-UHFFFAOYSA-N
XLogP0.37
TPSA140.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.85
LogP ≤ 50.37
H-Bond Donors ≤ 56
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-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 163456946) is 3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CC1CCCC2(C1)CC(F)CNC(C(C(=O)NC1CNCC(C)C1N1CCC(C(=O)N3CCNCC3)CC1)C(N)N)C2.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is BLGRSDCLVSGYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57FN8O2/c1-20-4-3-7-31(14-20)15-23(32)18-37-24(16-31)26(28(33)34)29(41)38-25-19-36-17-21(2)27(25)39-10-5-22(6-11-39)30(42)40-12-8-35-9-13-40/h20-28,35-37H,3-19,33-34H2,1-2H3,(H,38,41).
What are the key properties of 3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 592.85 g/mol, XLogP of 0.37, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-fluoro-4-methyl-9-azaspiro[5.6]dodecan-8-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 163456946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).