[(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C41H51F3N4O3 — CID 176746741

IUPAC[(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N(CCCN(Cc1ccccc1)Cc1ccccc1)[C@@H]1C=C[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIInChI=1S/C41H51F3N4O3/c1-30(2)40(39(49)47-21-16-36-33(28-47)23-34(25-45-36)41(42,43)44)18-15-35(24-40)48(37-17-22-51-29-38(37)50-3)20-10-19-46(26-31-11-6-4-7-12-31)27-32-13-8-5-9-14-32/h4-9,11-15,18,23,25,30,35,37-38H,10,16-17,19-22,24,26-29H2,1-3H3/t35-,37+,38-,40+/m1/s1
InChIKeyGOQFWZQDIXKWMP-OHLHHJRJSA-N
MW704.88 g/mol
LogP7.15
Rot. Bonds13

About [(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 176746741) has the molecular formula C41H51F3N4O3 and a molecular weight of 704.88 g/mol. Its IUPAC name is [(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID176746741
Molecular FormulaC41H51F3N4O3
Molecular Weight704.88 g/mol
Exact Mass704.39
IUPAC Name[(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N(CCCN(Cc1ccccc1)Cc1ccccc1)[C@@H]1C=C[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIInChI=1S/C41H51F3N4O3/c1-30(2)40(39(49)47-21-16-36-33(28-47)23-34(25-45-36)41(42,43)44)18-15-35(24-40)48(37-17-22-51-29-38(37)50-3)20-10-19-46(26-31-11-6-4-7-12-31)27-32-13-8-5-9-14-32/h4-9,11-15,18,23,25,30,35,37-38H,10,16-17,19-22,24,26-29H2,1-3H3/t35-,37+,38-,40+/m1/s1
InChIKeyGOQFWZQDIXKWMP-OHLHHJRJSA-N
XLogP7.15
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 176746741) is [(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CO[C@@H]1COCC[C@@H]1N(CCCN(Cc1ccccc1)Cc1ccccc1)[C@@H]1C=C[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1.
What is the InChIKey of [(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is GOQFWZQDIXKWMP-OHLHHJRJSA-N. The full InChI is InChI=1S/C41H51F3N4O3/c1-30(2)40(39(49)47-21-16-36-33(28-47)23-34(25-45-36)41(42,43)44)18-15-35(24-40)48(37-17-22-51-29-38(37)50-3)20-10-19-46(26-31-11-6-4-7-12-31)27-32-13-8-5-9-14-32/h4-9,11-15,18,23,25,30,35,37-38H,10,16-17,19-22,24,26-29H2,1-3H3/t35-,37+,38-,40+/m1/s1.
What are the key properties of [(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 704.88 g/mol, XLogP of 7.15, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-[3-(dibenzylamino)propyl-[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopent-2-en-1-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 176746741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).