N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane

C27H32N5O3+ — CID 158568612

IUPACN-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane
SMILESC.CC1=Nc2cc3c(cc2C1)OC[C@H](NC(=O)c1cc(Cc2ccc(C)cc2)[nH][n+]1C)C(=O)N3C
InChIInChI=1S/C26H27N5O3.CH4/c1-15-5-7-17(8-6-15)10-19-12-23(31(4)29-19)25(32)28-21-14-34-24-11-18-9-16(2)27-20(18)13-22(24)30(3)26(21)33;/h5-8,11-13,21H,9-10,14H2,1-4H3,(H,28,32);1H4/p+1/t21-;/m0./s1
InChIKeyPBBYRTONJSVPMT-BOXHHOBZSA-O
MW474.59 g/mol
LogP3.18
Rot. Bonds4

About N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane

N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane (PubChem CID 158568612) has the molecular formula C27H32N5O3+ and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane.

Molecular Properties

Compound NameN-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane
PubChem CID158568612
Molecular FormulaC27H32N5O3+
Molecular Weight474.59 g/mol
Exact Mass474.25
IUPAC NameN-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane
SMILESC.CC1=Nc2cc3c(cc2C1)OC[C@H](NC(=O)c1cc(Cc2ccc(C)cc2)[nH][n+]1C)C(=O)N3C
InChIInChI=1S/C26H27N5O3.CH4/c1-15-5-7-17(8-6-15)10-19-12-23(31(4)29-19)25(32)28-21-14-34-24-11-18-9-16(2)27-20(18)13-22(24)30(3)26(21)33;/h5-8,11-13,21H,9-10,14H2,1-4H3,(H,28,32);1H4/p+1/t21-;/m0./s1
InChIKeyPBBYRTONJSVPMT-BOXHHOBZSA-O
XLogP3.18
TPSA90.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane?
The IUPAC name of N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane (CID 158568612) is N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane.
What is the SMILES notation for N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane?
The canonical SMILES for N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane is C.CC1=Nc2cc3c(cc2C1)OC[C@H](NC(=O)c1cc(Cc2ccc(C)cc2)[nH][n+]1C)C(=O)N3C.
What is the InChIKey of N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane?
The InChIKey is PBBYRTONJSVPMT-BOXHHOBZSA-O. The full InChI is InChI=1S/C26H27N5O3.CH4/c1-15-5-7-17(8-6-15)10-19-12-23(31(4)29-19)25(32)28-21-14-34-24-11-18-9-16(2)27-20(18)13-22(24)30(3)26(21)33;/h5-8,11-13,21H,9-10,14H2,1-4H3,(H,28,32);1H4/p+1/t21-;/m0./s1.
What are the key properties of N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane?
N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane has a molecular weight of 474.59 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane is sourced from PubChem (CID 158568612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).