7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane

C26H36N4O9 — CID 72950986

IUPAC7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
SMILESCOc1cc([N+](=O)[O-])ccc1CN1CCOCCOCCN(Cc2ccc([N+](=O)[O-])cc2OC)CCOCC1
InChIInChI=1S/C26H36N4O9/c1-35-25-17-23(29(31)32)5-3-21(25)19-27-7-11-37-12-8-28(10-14-39-16-15-38-13-9-27)20-22-4-6-24(30(33)34)18-26(22)36-2/h3-6,17-18H,7-16,19-20H2,1-2H3
InChIKeyJWJWRGHRKUKBKF-UHFFFAOYSA-N
MW548.59 g/mol
LogP2.89
Rot. Bonds8

About 7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane

7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane (PubChem CID 72950986) has the molecular formula C26H36N4O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is 7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane.

Molecular Properties

Compound Name7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
PubChem CID72950986
Molecular FormulaC26H36N4O9
Molecular Weight548.59 g/mol
Exact Mass548.25
IUPAC Name7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
SMILESCOc1cc([N+](=O)[O-])ccc1CN1CCOCCOCCN(Cc2ccc([N+](=O)[O-])cc2OC)CCOCC1
InChIInChI=1S/C26H36N4O9/c1-35-25-17-23(29(31)32)5-3-21(25)19-27-7-11-37-12-8-28(10-14-39-16-15-38-13-9-27)20-22-4-6-24(30(33)34)18-26(22)36-2/h3-6,17-18H,7-16,19-20H2,1-2H3
InChIKeyJWJWRGHRKUKBKF-UHFFFAOYSA-N
XLogP2.89
TPSA138.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Related Compounds

1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 90893966
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
2-methoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
CID 9481549
N-[(2-methoxy-5-nitrophenyl)methyl]-2-morpholin-4-ylethanamine
CID 43212568
methanol;3-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde
CID 143409868
4-[(1-methyl-5-nitroindol-3-yl)methyl]morpholine
CID 68612224
4-[(2,4-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)morpholine
CID 77271766
4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 782614
1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
CID 57080324
5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 30149597
1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126264

Frequently Asked Questions

What is the IUPAC name of 7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane?
The IUPAC name of 7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane (CID 72950986) is 7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane.
What is the SMILES notation for 7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane?
The canonical SMILES for 7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane is COc1cc([N+](=O)[O-])ccc1CN1CCOCCOCCN(Cc2ccc([N+](=O)[O-])cc2OC)CCOCC1.
What is the InChIKey of 7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane?
The InChIKey is JWJWRGHRKUKBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O9/c1-35-25-17-23(29(31)32)5-3-21(25)19-27-7-11-37-12-8-28(10-14-39-16-15-38-13-9-27)20-22-4-6-24(30(33)34)18-26(22)36-2/h3-6,17-18H,7-16,19-20H2,1-2H3.
What are the key properties of 7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane?
7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane has a molecular weight of 548.59 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane is sourced from PubChem (CID 72950986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).