(1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C22H26N4O5 — CID 51706347

IUPAC(1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(N2CCOCC2)c2nonc12
InChIInChI=1S/C22H26N4O5/c1-11(2)16-12-3-4-13(16)18(22(28)29)17(12)21(27)23-14-5-6-15(20-19(14)24-31-25-20)26-7-9-30-10-8-26/h5-6,12-13,17-18H,3-4,7-10H2,1-2H3,(H,23,27)(H,28,29)/t12-,13+,17-,18+/m1/s1
InChIKeyAQSHUXMEBUYNTN-OBQMCUGOSA-N
MW426.47 g/mol
LogP2.69
Rot. Bonds4

About (1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51706347) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51706347
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name(1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(N2CCOCC2)c2nonc12
InChIInChI=1S/C22H26N4O5/c1-11(2)16-12-3-4-13(16)18(22(28)29)17(12)21(27)23-14-5-6-15(20-19(14)24-31-25-20)26-7-9-30-10-8-26/h5-6,12-13,17-18H,3-4,7-10H2,1-2H3,(H,23,27)(H,28,29)/t12-,13+,17-,18+/m1/s1
InChIKeyAQSHUXMEBUYNTN-OBQMCUGOSA-N
XLogP2.69
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 17378972
(1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706351
(1R,2S,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124722411
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)cyclopentanecarboxamide
CID 752810
(1S,2S,3R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98296654
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pentanamide
CID 4088765
1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
CID 17380861
2-methyl-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17173694
4-methoxy-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17174256
(2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide
CID 27519968
1-(4-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea
CID 2954287
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pyridine-3-carboxamide
CID 17173598

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 51706347) is (1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(N2CCOCC2)c2nonc12.
What is the InChIKey of (1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AQSHUXMEBUYNTN-OBQMCUGOSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-11(2)16-12-3-4-13(16)18(22(28)29)17(12)21(27)23-14-5-6-15(20-19(14)24-31-25-20)26-7-9-30-10-8-26/h5-6,12-13,17-18H,3-4,7-10H2,1-2H3,(H,23,27)(H,28,29)/t12-,13+,17-,18+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51706347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).