5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

C20H20N4O4 — CID 163217897

IUPAC5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCOc1cc2ncc3c4c2c(c1-c1ccn(C)c1)OCC(CO)n4c(=O)n3C
InChIInChI=1S/C20H20N4O4/c1-22-5-4-11(8-22)16-15(27-3)6-13-17-18-14(7-21-13)23(2)20(26)24(18)12(9-25)10-28-19(16)17/h4-8,12,25H,9-10H2,1-3H3
InChIKeyDAIYQBVPESXPJI-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.83
Rot. Bonds3

About 5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (PubChem CID 163217897) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
PubChem CID163217897
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCOc1cc2ncc3c4c2c(c1-c1ccn(C)c1)OCC(CO)n4c(=O)n3C
InChIInChI=1S/C20H20N4O4/c1-22-5-4-11(8-22)16-15(27-3)6-13-17-18-14(7-21-13)23(2)20(26)24(18)12(9-25)10-28-19(16)17/h4-8,12,25H,9-10H2,1-3H3
InChIKeyDAIYQBVPESXPJI-UHFFFAOYSA-N
XLogP1.83
TPSA83.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The IUPAC name of 5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (CID 163217897) is 5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.
What is the SMILES notation for 5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The canonical SMILES for 5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is COc1cc2ncc3c4c2c(c1-c1ccn(C)c1)OCC(CO)n4c(=O)n3C.
What is the InChIKey of 5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The InChIKey is DAIYQBVPESXPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-22-5-4-11(8-22)16-15(27-3)6-13-17-18-14(7-21-13)23(2)20(26)24(18)12(9-25)10-28-19(16)17/h4-8,12,25H,9-10H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one has a molecular weight of 380.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-10-methoxy-2-methyl-9-(1-methylpyrrol-3-yl)-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is sourced from PubChem (CID 163217897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).