[6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate

C24H27N3O6 — CID 126686237

IUPAC[6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
SMILESCOC1CCN(Cc2cc3cc4c(cc3n2C)CCCc2c-4[nH]c(=O)c(OC(=O)O)c2O)C1
InChIInChI=1S/C24H27N3O6/c1-26-15(11-27-7-6-16(12-27)32-2)8-14-9-18-13(10-19(14)26)4-3-5-17-20(18)25-23(29)22(21(17)28)33-24(30)31/h8-10,16H,3-7,11-12H2,1-2H3,(H,30,31)(H2,25,28,29)
InChIKeyCVCMQLHGMGQNCU-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.01
Rot. Bonds4

About [6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate

[6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate (PubChem CID 126686237) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is [6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
PubChem CID126686237
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name[6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
SMILESCOC1CCN(Cc2cc3cc4c(cc3n2C)CCCc2c-4[nH]c(=O)c(OC(=O)O)c2O)C1
InChIInChI=1S/C24H27N3O6/c1-26-15(11-27-7-6-16(12-27)32-2)8-14-9-18-13(10-19(14)26)4-3-5-17-20(18)25-23(29)22(21(17)28)33-24(30)31/h8-10,16H,3-7,11-12H2,1-2H3,(H,30,31)(H2,25,28,29)
InChIKeyCVCMQLHGMGQNCU-UHFFFAOYSA-N
XLogP3.01
TPSA117.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate?
The IUPAC name of [6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate (CID 126686237) is [6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate?
The canonical SMILES for [6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate is COC1CCN(Cc2cc3cc4c(cc3n2C)CCCc2c-4[nH]c(=O)c(OC(=O)O)c2O)C1.
What is the InChIKey of [6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate?
The InChIKey is CVCMQLHGMGQNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-26-15(11-27-7-6-16(12-27)32-2)8-14-9-18-13(10-19(14)26)4-3-5-17-20(18)25-23(29)22(21(17)28)33-24(30)31/h8-10,16H,3-7,11-12H2,1-2H3,(H,30,31)(H2,25,28,29).
What are the key properties of [6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate?
[6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate has a molecular weight of 453.50 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate is sourced from PubChem (CID 126686237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).