N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

C27H35N5O2 — CID 46417236

IUPACN-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN3CC(C)OC(C)C3)cc2)c2nc3n(c2n1)CCCCC3
InChIInChI=1S/C27H35N5O2/c1-18-13-23(25-26(29-18)32-12-6-4-5-7-24(32)30-25)27(33)28-14-21-8-10-22(11-9-21)17-31-15-19(2)34-20(3)16-31/h8-11,13,19-20H,4-7,12,14-17H2,1-3H3,(H,28,33)
InChIKeyRUSSANPJSIAFDO-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.01
Rot. Bonds5

About N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (PubChem CID 46417236) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
PubChem CID46417236
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC NameN-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN3CC(C)OC(C)C3)cc2)c2nc3n(c2n1)CCCCC3
InChIInChI=1S/C27H35N5O2/c1-18-13-23(25-26(29-18)32-12-6-4-5-7-24(32)30-25)27(33)28-14-21-8-10-22(11-9-21)17-31-15-19(2)34-20(3)16-31/h8-11,13,19-20H,4-7,12,14-17H2,1-3H3,(H,28,33)
InChIKeyRUSSANPJSIAFDO-UHFFFAOYSA-N
XLogP4.01
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The IUPAC name of N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (CID 46417236) is N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.
What is the SMILES notation for N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The canonical SMILES for N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is Cc1cc(C(=O)NCc2ccc(CN3CC(C)OC(C)C3)cc2)c2nc3n(c2n1)CCCCC3.
What is the InChIKey of N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The InChIKey is RUSSANPJSIAFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-18-13-23(25-26(29-18)32-12-6-4-5-7-24(32)30-25)27(33)28-14-21-8-10-22(11-9-21)17-31-15-19(2)34-20(3)16-31/h8-11,13,19-20H,4-7,12,14-17H2,1-3H3,(H,28,33).
What are the key properties of N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is sourced from PubChem (CID 46417236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).