N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide

C28H30N4O7 — CID 71161820

IUPACN-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide
SMILESCOc1ccc(CN2C(=O)c3cc([N+](=O)[O-])ccc3Oc3c(C)ncc(CO)c3C2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C28H30N4O7/c1-16-25-23(18(15-33)13-29-16)24(26(34)30-28(2,3)4)31(14-17-6-9-20(38-5)10-7-17)27(35)21-12-19(32(36)37)8-11-22(21)39-25/h6-13,24,33H,14-15H2,1-5H3,(H,30,34)
InChIKeyAEPGWMZSOWVMIP-UHFFFAOYSA-N
MW534.57 g/mol
LogP4.20
Rot. Bonds6

About N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide

N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide (PubChem CID 71161820) has the molecular formula C28H30N4O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide
PubChem CID71161820
Molecular FormulaC28H30N4O7
Molecular Weight534.57 g/mol
Exact Mass534.21
IUPAC NameN-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide
SMILESCOc1ccc(CN2C(=O)c3cc([N+](=O)[O-])ccc3Oc3c(C)ncc(CO)c3C2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C28H30N4O7/c1-16-25-23(18(15-33)13-29-16)24(26(34)30-28(2,3)4)31(14-17-6-9-20(38-5)10-7-17)27(35)21-12-19(32(36)37)8-11-22(21)39-25/h6-13,24,33H,14-15H2,1-5H3,(H,30,34)
InChIKeyAEPGWMZSOWVMIP-UHFFFAOYSA-N
XLogP4.20
TPSA144.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide?
The IUPAC name of N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide (CID 71161820) is N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide?
The canonical SMILES for N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide is COc1ccc(CN2C(=O)c3cc([N+](=O)[O-])ccc3Oc3c(C)ncc(CO)c3C2C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide?
The InChIKey is AEPGWMZSOWVMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O7/c1-16-25-23(18(15-33)13-29-16)24(26(34)30-28(2,3)4)31(14-17-6-9-20(38-5)10-7-17)27(35)21-12-19(32(36)37)8-11-22(21)39-25/h6-13,24,33H,14-15H2,1-5H3,(H,30,34).
What are the key properties of N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide?
N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide has a molecular weight of 534.57 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide is sourced from PubChem (CID 71161820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).