methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate

C24H31N5O5 — CID 69192098

IUPACmethyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)NCCC(C(C)Nc2ccccn2)[N+](=O)[O-])Cc2ccccc21
InChIInChI=1S/C24H31N5O5/c1-17(27-22-9-5-6-12-25-22)21(29(32)33)10-13-26-24(31)28-14-11-18(15-23(30)34-2)20-8-4-3-7-19(20)16-28/h3-9,12,17-18,21H,10-11,13-16H2,1-2H3,(H,25,27)(H,26,31)
InChIKeyPLESQPPRYUKCLW-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.18
Rot. Bonds9

About methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate

methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate (PubChem CID 69192098) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate
PubChem CID69192098
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Namemethyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)NCCC(C(C)Nc2ccccn2)[N+](=O)[O-])Cc2ccccc21
InChIInChI=1S/C24H31N5O5/c1-17(27-22-9-5-6-12-25-22)21(29(32)33)10-13-26-24(31)28-14-11-18(15-23(30)34-2)20-8-4-3-7-19(20)16-28/h3-9,12,17-18,21H,10-11,13-16H2,1-2H3,(H,25,27)(H,26,31)
InChIKeyPLESQPPRYUKCLW-UHFFFAOYSA-N
XLogP3.18
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate?
The IUPAC name of methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate (CID 69192098) is methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate is COC(=O)CC1CCN(C(=O)NCCC(C(C)Nc2ccccn2)[N+](=O)[O-])Cc2ccccc21.
What is the InChIKey of methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate?
The InChIKey is PLESQPPRYUKCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-17(27-22-9-5-6-12-25-22)21(29(32)33)10-13-26-24(31)28-14-11-18(15-23(30)34-2)20-8-4-3-7-19(20)16-28/h3-9,12,17-18,21H,10-11,13-16H2,1-2H3,(H,25,27)(H,26,31).
What are the key properties of methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate?
methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate has a molecular weight of 469.54 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-nitro-4-(pyridin-2-ylamino)pentyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate is sourced from PubChem (CID 69192098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).