15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid

C48H54FN7O8 — CID 118947472

IUPAC15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
SMILESCN(C)C1CCN(Cc2cc3cc4c(cc3n2C)CCCc2c-4[nH]c(=O)c(C(=O)O)c2O)C1.Cn1c(CN2CC[C@@H](F)C2)cc2cc3c(cc21)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C25H30N4O4.C23H24FN3O4/c1-27(2)16-7-8-29(12-16)13-17-9-15-10-19-14(11-20(15)28(17)3)5-4-6-18-22(19)26-24(31)21(23(18)30)25(32)33;1-26-15(11-27-6-5-14(24)10-27)7-13-8-17-12(9-18(13)26)3-2-4-16-20(17)25-22(29)19(21(16)28)23(30)31/h9-11,16H,4-8,12-13H2,1-3H3,(H,32,33)(H2,26,30,31);7-9,14H,2-6,10-11H2,1H3,(H,30,31)(H2,25,28,29)/t;14-/m.1/s1
InChIKeyCMHBINRAMPIGPM-KSLSDJDQSA-N
MW876.00 g/mol
LogP5.53
Rot. Bonds7

About 15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid

15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid (PubChem CID 118947472) has the molecular formula C48H54FN7O8 and a molecular weight of 876.00 g/mol. Its IUPAC name is 15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
PubChem CID118947472
Molecular FormulaC48H54FN7O8
Molecular Weight876.00 g/mol
Exact Mass875.40
IUPAC Name15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
SMILESCN(C)C1CCN(Cc2cc3cc4c(cc3n2C)CCCc2c-4[nH]c(=O)c(C(=O)O)c2O)C1.Cn1c(CN2CC[C@@H](F)C2)cc2cc3c(cc21)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C25H30N4O4.C23H24FN3O4/c1-27(2)16-7-8-29(12-16)13-17-9-15-10-19-14(11-20(15)28(17)3)5-4-6-18-22(19)26-24(31)21(23(18)30)25(32)33;1-26-15(11-27-6-5-14(24)10-27)7-13-8-17-12(9-18(13)26)3-2-4-16-20(17)25-22(29)19(21(16)28)23(30)31/h9-11,16H,4-8,12-13H2,1-3H3,(H,32,33)(H2,26,30,31);7-9,14H,2-6,10-11H2,1H3,(H,30,31)(H2,25,28,29)/t;14-/m.1/s1
InChIKeyCMHBINRAMPIGPM-KSLSDJDQSA-N
XLogP5.53
TPSA200.36 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500876.00
LogP ≤ 55.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The IUPAC name of 15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid (CID 118947472) is 15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid.
What is the SMILES notation for 15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The canonical SMILES for 15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid is CN(C)C1CCN(Cc2cc3cc4c(cc3n2C)CCCc2c-4[nH]c(=O)c(C(=O)O)c2O)C1.Cn1c(CN2CC[C@@H](F)C2)cc2cc3c(cc21)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The InChIKey is CMHBINRAMPIGPM-KSLSDJDQSA-N. The full InChI is InChI=1S/C25H30N4O4.C23H24FN3O4/c1-27(2)16-7-8-29(12-16)13-17-9-15-10-19-14(11-20(15)28(17)3)5-4-6-18-22(19)26-24(31)21(23(18)30)25(32)33;1-26-15(11-27-6-5-14(24)10-27)7-13-8-17-12(9-18(13)26)3-2-4-16-20(17)25-22(29)19(21(16)28)23(30)31/h9-11,16H,4-8,12-13H2,1-3H3,(H,32,33)(H2,26,30,31);7-9,14H,2-6,10-11H2,1H3,(H,30,31)(H2,25,28,29)/t;14-/m.1/s1.
What are the key properties of 15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid has a molecular weight of 876.00 g/mol, XLogP of 5.53, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid is sourced from PubChem (CID 118947472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).