(3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate

C28H30N4O5 — CID 6733849

IUPAC(3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCCn1c2ccccc2c2cc(CN3CCC(NC(=O)OCc4ccc([N+](=O)[O-])c(OC)c4)C3)ccc21
InChIInChI=1S/C28H30N4O5/c1-3-31-24-7-5-4-6-22(24)23-14-19(8-10-25(23)31)16-30-13-12-21(17-30)29-28(33)37-18-20-9-11-26(32(34)35)27(15-20)36-2/h4-11,14-15,21H,3,12-13,16-18H2,1-2H3,(H,29,33)
InChIKeyOAPVWKZLTPQQOM-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.23
Rot. Bonds8

About (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate

(3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 6733849) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID6733849
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name(3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCCn1c2ccccc2c2cc(CN3CCC(NC(=O)OCc4ccc([N+](=O)[O-])c(OC)c4)C3)ccc21
InChIInChI=1S/C28H30N4O5/c1-3-31-24-7-5-4-6-22(24)23-14-19(8-10-25(23)31)16-30-13-12-21(17-30)29-28(33)37-18-20-9-11-26(32(34)35)27(15-20)36-2/h4-11,14-15,21H,3,12-13,16-18H2,1-2H3,(H,29,33)
InChIKeyOAPVWKZLTPQQOM-UHFFFAOYSA-N
XLogP5.23
TPSA98.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
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 (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate (CID 6733849) is (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate is CCn1c2ccccc2c2cc(CN3CCC(NC(=O)OCc4ccc([N+](=O)[O-])c(OC)c4)C3)ccc21.
What is the InChIKey of (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is OAPVWKZLTPQQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-3-31-24-7-5-4-6-22(24)23-14-19(8-10-25(23)31)16-30-13-12-21(17-30)29-28(33)37-18-20-9-11-26(32(34)35)27(15-20)36-2/h4-11,14-15,21H,3,12-13,16-18H2,1-2H3,(H,29,33).
What are the key properties of (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
(3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 502.57 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-nitrophenyl)methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6733849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).