3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

C22H26N4O4 — CID 168861699

IUPAC3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESCOCCN(C)c1ccc2cc1-c1n[nH]c3ccc(cc13)OCCCNC(=O)OC2
InChIInChI=1S/C22H26N4O4/c1-26(9-11-28-2)20-7-4-15-12-18(20)21-17-13-16(5-6-19(17)24-25-21)29-10-3-8-23-22(27)30-14-15/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyGYYULSJBVUMPQN-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.32
Rot. Bonds4

About 3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (PubChem CID 168861699) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.

Molecular Properties

Compound Name3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
PubChem CID168861699
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESCOCCN(C)c1ccc2cc1-c1n[nH]c3ccc(cc13)OCCCNC(=O)OC2
InChIInChI=1S/C22H26N4O4/c1-26(9-11-28-2)20-7-4-15-12-18(20)21-17-13-16(5-6-19(17)24-25-21)29-10-3-8-23-22(27)30-14-15/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyGYYULSJBVUMPQN-UHFFFAOYSA-N
XLogP3.32
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The IUPAC name of 3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (CID 168861699) is 3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.
What is the SMILES notation for 3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The canonical SMILES for 3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is COCCN(C)c1ccc2cc1-c1n[nH]c3ccc(cc13)OCCCNC(=O)OC2.
What is the InChIKey of 3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The InChIKey is GYYULSJBVUMPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-26(9-11-28-2)20-7-4-15-12-18(20)21-17-13-16(5-6-19(17)24-25-21)29-10-3-8-23-22(27)30-14-15/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of 3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one has a molecular weight of 410.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is sourced from PubChem (CID 168861699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).