3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide

C31H54F2N8O2 — CID 134321937

IUPAC3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide
SMILESCN(C)[C@@H]1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(/C3=N/CC(F)CCC4(CCCC4)C3)C(N)N)CC2)C1
InChIInChI=1S/C31H54F2N8O2/c1-39(2)22-8-14-41(19-22)30(43)20-6-12-40(13-7-20)27-23(33)17-36-18-25(27)38-29(42)26(28(34)35)24-15-31(9-3-4-10-31)11-5-21(32)16-37-24/h20-23,25-28,36H,3-19,34-35H2,1-2H3,(H,38,42)/b37-24+/t21?,22-,23?,25?,26?,27?/m1/s1
InChIKeyAXYCJNXZYGOZMG-UZVIPUOTSA-N
MW608.82 g/mol
LogP1.04
Rot. Bonds7

About 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide

3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide (PubChem CID 134321937) has the molecular formula C31H54F2N8O2 and a molecular weight of 608.82 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide
PubChem CID134321937
Molecular FormulaC31H54F2N8O2
Molecular Weight608.82 g/mol
Exact Mass608.43
IUPAC Name3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide
SMILESCN(C)[C@@H]1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(/C3=N/CC(F)CCC4(CCCC4)C3)C(N)N)CC2)C1
InChIInChI=1S/C31H54F2N8O2/c1-39(2)22-8-14-41(19-22)30(43)20-6-12-40(13-7-20)27-23(33)17-36-18-25(27)38-29(42)26(28(34)35)24-15-31(9-3-4-10-31)11-5-21(32)16-37-24/h20-23,25-28,36H,3-19,34-35H2,1-2H3,(H,38,42)/b37-24+/t21?,22-,23?,25?,26?,27?/m1/s1
InChIKeyAXYCJNXZYGOZMG-UZVIPUOTSA-N
XLogP1.04
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.82
LogP ≤ 51.04
H-Bond Donors ≤ 54
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-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide (CID 134321937) is 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide is CN(C)[C@@H]1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(/C3=N/CC(F)CCC4(CCCC4)C3)C(N)N)CC2)C1.
What is the InChIKey of 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide?
The InChIKey is AXYCJNXZYGOZMG-UZVIPUOTSA-N. The full InChI is InChI=1S/C31H54F2N8O2/c1-39(2)22-8-14-41(19-22)30(43)20-6-12-40(13-7-20)27-23(33)17-36-18-25(27)38-29(42)26(28(34)35)24-15-31(9-3-4-10-31)11-5-21(32)16-37-24/h20-23,25-28,36H,3-19,34-35H2,1-2H3,(H,38,42)/b37-24+/t21?,22-,23?,25?,26?,27?/m1/s1.
What are the key properties of 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide?
3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide has a molecular weight of 608.82 g/mol, XLogP of 1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodec-7-en-7-yl)propanamide is sourced from PubChem (CID 134321937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).