[6-hydroxy-15-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate

C22H25N3O7 — CID 126686221

IUPAC[6-hydroxy-15-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
SMILESCOCC(C)NCc1cc2cc3c(cc2n1C)OCCc1c-3[nH]c(=O)c(OC(=O)O)c1O
InChIInChI=1S/C22H25N3O7/c1-11(10-30-3)23-9-13-6-12-7-15-17(8-16(12)25(13)2)31-5-4-14-18(15)24-21(27)20(19(14)26)32-22(28)29/h6-8,11,23H,4-5,9-10H2,1-3H3,(H,28,29)(H2,24,26,27)
InChIKeyWMCNNVMXVWPEAI-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.36
Rot. Bonds6

About [6-hydroxy-15-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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 126686221) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is [6-hydroxy-15-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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 CID126686221
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name[6-hydroxy-15-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
SMILESCOCC(C)NCc1cc2cc3c(cc2n1C)OCCc1c-3[nH]c(=O)c(OC(=O)O)c1O
InChIInChI=1S/C22H25N3O7/c1-11(10-30-3)23-9-13-6-12-7-15-17(8-16(12)25(13)2)31-5-4-14-18(15)24-21(27)20(19(14)26)32-22(28)29/h6-8,11,23H,4-5,9-10H2,1-3H3,(H,28,29)(H2,24,26,27)
InChIKeyWMCNNVMXVWPEAI-UHFFFAOYSA-N
XLogP2.36
TPSA135.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [6-hydroxy-15-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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 126686221) is [6-hydroxy-15-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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 COCC(C)NCc1cc2cc3c(cc2n1C)OCCc1c-3[nH]c(=O)c(OC(=O)O)c1O.
What is the InChIKey of [6-hydroxy-15-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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 WMCNNVMXVWPEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7/c1-11(10-30-3)23-9-13-6-12-7-15-17(8-16(12)25(13)2)31-5-4-14-18(15)24-21(27)20(19(14)26)32-22(28)29/h6-8,11,23H,4-5,9-10H2,1-3H3,(H,28,29)(H2,24,26,27).
What are the key properties of [6-hydroxy-15-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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 443.46 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-15-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-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 126686221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).