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

C28H30N8O2 — CID 123510024

IUPAC5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(C)Cc1ccc(-n2c(=O)c3c(N)n[nH]c3c3cnc(N(C)CC4CCc5ccccc5O4)nc32)cc1
InChIInChI=1S/C28H30N8O2/c1-34(2)15-17-8-11-19(12-9-17)36-26-21(24-23(27(36)37)25(29)33-32-24)14-30-28(31-26)35(3)16-20-13-10-18-6-4-5-7-22(18)38-20/h4-9,11-12,14,20H,10,13,15-16H2,1-3H3,(H3,29,32,33)
InChIKeyNUTWRXXWSMMFAK-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.13
Rot. Bonds6

About 5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]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 123510024) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]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 Name5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID123510024
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Name5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(C)Cc1ccc(-n2c(=O)c3c(N)n[nH]c3c3cnc(N(C)CC4CCc5ccccc5O4)nc32)cc1
InChIInChI=1S/C28H30N8O2/c1-34(2)15-17-8-11-19(12-9-17)36-26-21(24-23(27(36)37)25(29)33-32-24)14-30-28(31-26)35(3)16-20-13-10-18-6-4-5-7-22(18)38-20/h4-9,11-12,14,20H,10,13,15-16H2,1-3H3,(H3,29,32,33)
InChIKeyNUTWRXXWSMMFAK-UHFFFAOYSA-N
XLogP3.13
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]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 5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]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 5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 123510024) is 5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]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 5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]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 5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]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(C)Cc1ccc(-n2c(=O)c3c(N)n[nH]c3c3cnc(N(C)CC4CCc5ccccc5O4)nc32)cc1.
What is the InChIKey of 5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]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 NUTWRXXWSMMFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-34(2)15-17-8-11-19(12-9-17)36-26-21(24-23(27(36)37)25(29)33-32-24)14-30-28(31-26)35(3)16-20-13-10-18-6-4-5-7-22(18)38-20/h4-9,11-12,14,20H,10,13,15-16H2,1-3H3,(H3,29,32,33).
What are the key properties of 5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]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 510.60 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-11-[3,4-dihydro-2H-chromen-2-ylmethyl(methyl)amino]-8-[4-[(dimethylamino)methyl]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 123510024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).