6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C27H31N6O3+ — CID 2139476

IUPAC6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESCc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(N)[n+](CCN4CCOCC4)c3nc12
InChIInChI=1S/C27H30N6O3/c1-18-7-6-10-33-24(18)30-25-22(27(33)35)17-21(26(34)29-19(2)20-8-4-3-5-9-20)23(28)32(25)12-11-31-13-15-36-16-14-31/h3-10,17,19,28H,11-16H2,1-2H3,(H,29,34)/p+1/t19-/m0/s1
InChIKeyDXSZENUIGCAFOY-IBGZPJMESA-O
MW487.58 g/mol
LogP1.85
Rot. Bonds6

About 6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 2139476) has the molecular formula C27H31N6O3+ and a molecular weight of 487.58 g/mol. Its IUPAC name is 6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

Molecular Properties

Compound Name6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
PubChem CID2139476
Molecular FormulaC27H31N6O3+
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Name6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESCc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(N)[n+](CCN4CCOCC4)c3nc12
InChIInChI=1S/C27H30N6O3/c1-18-7-6-10-33-24(18)30-25-22(27(33)35)17-21(26(34)29-19(2)20-8-4-3-5-9-20)23(28)32(25)12-11-31-13-15-36-16-14-31/h3-10,17,19,28H,11-16H2,1-2H3,(H,29,34)/p+1/t19-/m0/s1
InChIKeyDXSZENUIGCAFOY-IBGZPJMESA-O
XLogP1.85
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 5178111
6-amino-N,11-dimethyl-2-oxo-7-(2-phenylethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7396244
6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3547587
6-amino-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3321593
6-amino-N-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-(2-phenylethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2016107
methyl 6-amino-7-benzyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
CID 5239933
6-imino-11-methyl-2-oxo-N-[(1S)-1-phenylethyl]-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 98125198
6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2013342
6-amino-N-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2001013
6-amino-N-benzyl-7,11-dimethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7460589
6-amino-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carbothioamide
CID 3321594
6-amino-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2017829

Frequently Asked Questions

What is the IUPAC name of 6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The IUPAC name of 6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 2139476) is 6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.
What is the SMILES notation for 6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The canonical SMILES for 6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is Cc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(N)[n+](CCN4CCOCC4)c3nc12.
What is the InChIKey of 6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The InChIKey is DXSZENUIGCAFOY-IBGZPJMESA-O. The full InChI is InChI=1S/C27H30N6O3/c1-18-7-6-10-33-24(18)30-25-22(27(33)35)17-21(26(34)29-19(2)20-8-4-3-5-9-20)23(28)32(25)12-11-31-13-15-36-16-14-31/h3-10,17,19,28H,11-16H2,1-2H3,(H,29,34)/p+1/t19-/m0/s1.
What are the key properties of 6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-N-[(1S)-1-phenylethyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 2139476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).