3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate

C33H36N4O7 — CID 11039289

IUPAC3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCCCO[N+](=O)[O-])CC3)cccc2c1=O
InChIInChI=1S/C33H36N4O7/c1-24-30(38)26-12-7-13-27(32(26)44-31(24)25-10-3-2-4-11-25)33(39)34-16-8-17-35-18-20-36(21-19-35)28-14-5-6-15-29(28)42-22-9-23-43-37(40)41/h2-7,10-15H,8-9,16-23H2,1H3,(H,34,39)
InChIKeyOTPCOGQCPMOGMX-UHFFFAOYSA-N
MW600.67 g/mol
LogP4.69
Rot. Bonds13

About 3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate

3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate (PubChem CID 11039289) has the molecular formula C33H36N4O7 and a molecular weight of 600.67 g/mol. Its IUPAC name is 3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate.

Molecular Properties

Compound Name3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate
PubChem CID11039289
Molecular FormulaC33H36N4O7
Molecular Weight600.67 g/mol
Exact Mass600.26
IUPAC Name3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCCCO[N+](=O)[O-])CC3)cccc2c1=O
InChIInChI=1S/C33H36N4O7/c1-24-30(38)26-12-7-13-27(32(26)44-31(24)25-10-3-2-4-11-25)33(39)34-16-8-17-35-18-20-36(21-19-35)28-14-5-6-15-29(28)42-22-9-23-43-37(40)41/h2-7,10-15H,8-9,16-23H2,1H3,(H,34,39)
InChIKeyOTPCOGQCPMOGMX-UHFFFAOYSA-N
XLogP4.69
TPSA127.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Upidosin
CID 148842
3-methyl-4-oxo-2-phenyl-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]chromene-8-carboxamide
CID 19972363
2-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}-6,8-dimethyl-4H-chromen-4-one
CID 4970947
Methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate
CID 118626453
N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 10348924
3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 10974101
[4-(2-Methoxyphenyl)piperazin-1-yl](2-phenoxyphenyl)methanone
CID 660125
2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 10832895
8-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyryl}-3-methyl-2-phenyl-chromen-4-one
CID 19972428
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 19972519
8-(4-(2-methoxyphenyl)piperazine-1-carbonyl)-3-methyl-2-phenyl-4H-chromen-4-one
CID 2567426
8-(4-(2-fluorophenyl)piperazine-1-carbonyl)-3-methyl-2-phenyl-4H-chromen-4-one
CID 2595362

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate?
The IUPAC name of 3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate (CID 11039289) is 3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate.
What is the SMILES notation for 3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate?
The canonical SMILES for 3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate is Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCCCO[N+](=O)[O-])CC3)cccc2c1=O.
What is the InChIKey of 3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate?
The InChIKey is OTPCOGQCPMOGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O7/c1-24-30(38)26-12-7-13-27(32(26)44-31(24)25-10-3-2-4-11-25)33(39)34-16-8-17-35-18-20-36(21-19-35)28-14-5-6-15-29(28)42-22-9-23-43-37(40)41/h2-7,10-15H,8-9,16-23H2,1H3,(H,34,39).
What are the key properties of 3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate?
3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate has a molecular weight of 600.67 g/mol, XLogP of 4.69, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]propyl nitrate is sourced from PubChem (CID 11039289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).