3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid

C45H47N5O12 — CID 159275996

IUPAC3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cc(N3CCC[C@H](C(=O)CCCCOCCOCCOCCCCc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C45H47N5O12/c51-39(15-4-6-20-60-22-24-61-23-21-59-19-5-3-9-29-16-17-33(49(55)56)26-37(29)50(57)58)31-11-8-18-48(28-31)38-27-36(46-32-12-7-10-30(25-32)45(53)54)40-41-42(38)47-62-44(41)35-14-2-1-13-34(35)43(40)52/h1-2,7,10,12-14,16-17,25-27,31,46H,3-6,8-9,11,15,18-24,28H2,(H,53,54)/t31-/m0/s1
InChIKeyXVYCGBCVZUEYCH-HKBQPEDESA-N
MW849.89 g/mol
LogP8.33
Rot. Bonds23

About 3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid

3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid (PubChem CID 159275996) has the molecular formula C45H47N5O12 and a molecular weight of 849.89 g/mol. Its IUPAC name is 3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
PubChem CID159275996
Molecular FormulaC45H47N5O12
Molecular Weight849.89 g/mol
Exact Mass849.32
IUPAC Name3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cc(N3CCC[C@H](C(=O)CCCCOCCOCCOCCCCc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C45H47N5O12/c51-39(15-4-6-20-60-22-24-61-23-21-59-19-5-3-9-29-16-17-33(49(55)56)26-37(29)50(57)58)31-11-8-18-48(28-31)38-27-36(46-32-12-7-10-30(25-32)45(53)54)40-41-42(38)47-62-44(41)35-14-2-1-13-34(35)43(40)52/h1-2,7,10,12-14,16-17,25-27,31,46H,3-6,8-9,11,15,18-24,28H2,(H,53,54)/t31-/m0/s1
InChIKeyXVYCGBCVZUEYCH-HKBQPEDESA-N
XLogP8.33
TPSA226.71 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.89
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid?
The IUPAC name of 3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid (CID 159275996) is 3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid?
The canonical SMILES for 3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2cc(N3CCC[C@H](C(=O)CCCCOCCOCCOCCCCc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3)c3noc4c3c2C(=O)c2ccccc2-4)c1.
What is the InChIKey of 3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid?
The InChIKey is XVYCGBCVZUEYCH-HKBQPEDESA-N. The full InChI is InChI=1S/C45H47N5O12/c51-39(15-4-6-20-60-22-24-61-23-21-59-19-5-3-9-29-16-17-33(49(55)56)26-37(29)50(57)58)31-11-8-18-48(28-31)38-27-36(46-32-12-7-10-30(25-32)45(53)54)40-41-42(38)47-62-44(41)35-14-2-1-13-34(35)43(40)52/h1-2,7,10,12-14,16-17,25-27,31,46H,3-6,8-9,11,15,18-24,28H2,(H,53,54)/t31-/m0/s1.
What are the key properties of 3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid?
3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid has a molecular weight of 849.89 g/mol, XLogP of 8.33, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid is sourced from PubChem (CID 159275996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).