[1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid

C27H26N6O3 — CID 90309554

IUPAC[1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid
SMILESCN(C)c1nnc2n1-c1cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)O)CCC4)cc3)nc1OC2
InChIInChI=1S/C27H26N6O3/c1-32(2)25-31-30-22-16-36-24-21(33(22)25)15-20(17-7-4-3-5-8-17)23(28-24)18-9-11-19(12-10-18)27(13-6-14-27)29-26(34)35/h3-5,7-12,15,29H,6,13-14,16H2,1-2H3,(H,34,35)
InChIKeyMBGIUBYPGYWURP-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.60
Rot. Bonds5

About [1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid

[1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 90309554) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is [1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID90309554
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name[1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid
SMILESCN(C)c1nnc2n1-c1cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)O)CCC4)cc3)nc1OC2
InChIInChI=1S/C27H26N6O3/c1-32(2)25-31-30-22-16-36-24-21(33(22)25)15-20(17-7-4-3-5-8-17)23(28-24)18-9-11-19(12-10-18)27(13-6-14-27)29-26(34)35/h3-5,7-12,15,29H,6,13-14,16H2,1-2H3,(H,34,35)
InChIKeyMBGIUBYPGYWURP-UHFFFAOYSA-N
XLogP4.60
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid (CID 90309554) is [1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid is CN(C)c1nnc2n1-c1cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)O)CCC4)cc3)nc1OC2.
What is the InChIKey of [1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is MBGIUBYPGYWURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-32(2)25-31-30-22-16-36-24-21(33(22)25)15-20(17-7-4-3-5-8-17)23(28-24)18-9-11-19(12-10-18)27(13-6-14-27)29-26(34)35/h3-5,7-12,15,29H,6,13-14,16H2,1-2H3,(H,34,35).
What are the key properties of [1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid?
[1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 482.54 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 90309554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).