(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H30N6O5 — CID 23782550

IUPAC(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)NCn2nnc4ccccc42)N(CCCCCO)C(=O)[C@H]13
InChIInChI=1S/C23H30N6O5/c1-24-20(31)17-16-9-10-23(34-16)18(17)22(33)28(11-5-2-6-12-30)19(23)21(32)25-13-29-15-8-4-3-7-14(15)26-27-29/h3-4,7-8,16-19,30H,2,5-6,9-13H2,1H3,(H,24,31)(H,25,32)/t16-,17+,18-,19?,23?/m0/s1
InChIKeyHFVDCBJIFNFREO-MQEWTYCZSA-N
MW470.53 g/mol
LogP-0.21
Rot. Bonds9

About (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23782550) has the molecular formula C23H30N6O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23782550
Molecular FormulaC23H30N6O5
Molecular Weight470.53 g/mol
Exact Mass470.23
IUPAC Name(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)NCn2nnc4ccccc42)N(CCCCCO)C(=O)[C@H]13
InChIInChI=1S/C23H30N6O5/c1-24-20(31)17-16-9-10-23(34-16)18(17)22(33)28(11-5-2-6-12-30)19(23)21(32)25-13-29-15-8-4-3-7-14(15)26-27-29/h3-4,7-8,16-19,30H,2,5-6,9-13H2,1H3,(H,24,31)(H,25,32)/t16-,17+,18-,19?,23?/m0/s1
InChIKeyHFVDCBJIFNFREO-MQEWTYCZSA-N
XLogP-0.21
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869001
(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782578
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980480
ethyl (1R,2R,5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23982862
(5R,6S,7S)-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868516
(5R,6R,7R)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25076839
ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894460
ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866661
(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924373
(5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23978920
ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809787
ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751498

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23782550) is (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)NCn2nnc4ccccc42)N(CCCCCO)C(=O)[C@H]13.
What is the InChIKey of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is HFVDCBJIFNFREO-MQEWTYCZSA-N. The full InChI is InChI=1S/C23H30N6O5/c1-24-20(31)17-16-9-10-23(34-16)18(17)22(33)28(11-5-2-6-12-30)19(23)21(32)25-13-29-15-8-4-3-7-14(15)26-27-29/h3-4,7-8,16-19,30H,2,5-6,9-13H2,1H3,(H,24,31)(H,25,32)/t16-,17+,18-,19?,23?/m0/s1.
What are the key properties of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 470.53 g/mol, XLogP of -0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23782550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).