[6-hydroxy-15-[(2-hydroxyethylamino)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

C20H21N3O7 — CID 126686246

IUPAC[6-hydroxy-15-[(2-hydroxyethylamino)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
SMILESCn1c(CNCCO)cc2cc3c(cc21)OCCc1c-3[nH]c(=O)c(OC(=O)O)c1O
InChIInChI=1S/C20H21N3O7/c1-23-11(9-21-3-4-24)6-10-7-13-15(8-14(10)23)29-5-2-12-16(13)22-19(26)18(17(12)25)30-20(27)28/h6-8,21,24H,2-5,9H2,1H3,(H,27,28)(H2,22,25,26)
InChIKeyMMSXQVQJCMJDPM-UHFFFAOYSA-N
MW415.40 g/mol
LogP1.31
Rot. Bonds5

About [6-hydroxy-15-[(2-hydroxyethylamino)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-[(2-hydroxyethylamino)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 126686246) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [6-hydroxy-15-[(2-hydroxyethylamino)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-[(2-hydroxyethylamino)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 CID126686246
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[6-hydroxy-15-[(2-hydroxyethylamino)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
SMILESCn1c(CNCCO)cc2cc3c(cc21)OCCc1c-3[nH]c(=O)c(OC(=O)O)c1O
InChIInChI=1S/C20H21N3O7/c1-23-11(9-21-3-4-24)6-10-7-13-15(8-14(10)23)29-5-2-12-16(13)22-19(26)18(17(12)25)30-20(27)28/h6-8,21,24H,2-5,9H2,1H3,(H,27,28)(H2,22,25,26)
InChIKeyMMSXQVQJCMJDPM-UHFFFAOYSA-N
XLogP1.31
TPSA146.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-hydroxy-15-[(2-hydroxyethylamino)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-[(2-hydroxyethylamino)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-[(2-hydroxyethylamino)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 126686246) is [6-hydroxy-15-[(2-hydroxyethylamino)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-[(2-hydroxyethylamino)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-[(2-hydroxyethylamino)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 Cn1c(CNCCO)cc2cc3c(cc21)OCCc1c-3[nH]c(=O)c(OC(=O)O)c1O.
What is the InChIKey of [6-hydroxy-15-[(2-hydroxyethylamino)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 MMSXQVQJCMJDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-23-11(9-21-3-4-24)6-10-7-13-15(8-14(10)23)29-5-2-12-16(13)22-19(26)18(17(12)25)30-20(27)28/h6-8,21,24H,2-5,9H2,1H3,(H,27,28)(H2,22,25,26).
What are the key properties of [6-hydroxy-15-[(2-hydroxyethylamino)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-[(2-hydroxyethylamino)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 415.40 g/mol, XLogP of 1.31, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-15-[(2-hydroxyethylamino)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 126686246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).