11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C20H20N6O3 — CID 90408931

IUPAC11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(CC1COCCO1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C20H20N6O3/c1-25(11-14-12-28-7-8-29-14)20-21-9-15-17-16(10-22-24-17)19(27)26(18(15)23-20)13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,22,24)
InChIKeyMAPNRQCEADKEKP-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.51
Rot. Bonds4

About 11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408931) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408931
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(CC1COCCO1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C20H20N6O3/c1-25(11-14-12-28-7-8-29-14)20-21-9-15-17-16(10-22-24-17)19(27)26(18(15)23-20)13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,22,24)
InChIKeyMAPNRQCEADKEKP-UHFFFAOYSA-N
XLogP1.51
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408931) is 11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CN(CC1COCCO1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of 11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is MAPNRQCEADKEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-25(11-14-12-28-7-8-29-14)20-21-9-15-17-16(10-22-24-17)19(27)26(18(15)23-20)13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,22,24).
What are the key properties of 11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 392.42 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90408931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).